2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]octan-1-one;2-amino-2-methyl-4-[4-(4-phenylbutoxy)phenyl]butan-1-ol;hydrochloride

C58H92ClN3O6 — CID 160514502

IUPAC2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]octan-1-one;2-amino-2-methyl-4-[4-(4-phenylbutoxy)phenyl]butan-1-ol;hydrochloride
SMILESCC(N)(CO)CCc1ccc(OCCCCc2ccccc2)cc1.CCCCCCCC(=O)c1ccc(CCC(C)(N)CO)cc1.CCCCCCCOc1ccc(CCC(C)(N)CO)cc1.Cl
InChIInChI=1S/C21H29NO2.C19H31NO2.C18H31NO2.ClH/c1-21(22,17-23)15-14-19-10-12-20(13-11-19)24-16-6-5-9-18-7-3-2-4-8-18;1-3-4-5-6-7-8-18(22)17-11-9-16(10-12-17)13-14-19(2,20)15-21;1-3-4-5-6-7-14-21-17-10-8-16(9-11-17)12-13-18(2,19)15-20;/h2-4,7-8,10-13,23H,5-6,9,14-17,22H2,1H3;9-12,21H,3-8,13-15,20H2,1-2H3;8-11,20H,3-7,12-15,19H2,1-2H3;1H
InChIKeySKEASKGUUCHLMY-UHFFFAOYSA-N
MW962.84 g/mol
LogP11.70
Rot. Bonds32

About 2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]octan-1-one;2-amino-2-methyl-4-[4-(4-phenylbutoxy)phenyl]butan-1-ol;hydrochloride

2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]octan-1-one;2-amino-2-methyl-4-[4-(4-phenylbutoxy)phenyl]butan-1-ol;hydrochloride (PubChem CID 160514502) has the molecular formula C58H92ClN3O6 and a molecular weight of 962.84 g/mol. Its IUPAC name is 2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]octan-1-one;2-amino-2-methyl-4-[4-(4-phenylbutoxy)phenyl]butan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]octan-1-one;2-amino-2-methyl-4-[4-(4-phenylbutoxy)phenyl]butan-1-ol;hydrochloride
PubChem CID160514502
Molecular FormulaC58H92ClN3O6
Molecular Weight962.84 g/mol
Exact Mass961.67
IUPAC Name2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]octan-1-one;2-amino-2-methyl-4-[4-(4-phenylbutoxy)phenyl]butan-1-ol;hydrochloride
SMILESCC(N)(CO)CCc1ccc(OCCCCc2ccccc2)cc1.CCCCCCCC(=O)c1ccc(CCC(C)(N)CO)cc1.CCCCCCCOc1ccc(CCC(C)(N)CO)cc1.Cl
InChIInChI=1S/C21H29NO2.C19H31NO2.C18H31NO2.ClH/c1-21(22,17-23)15-14-19-10-12-20(13-11-19)24-16-6-5-9-18-7-3-2-4-8-18;1-3-4-5-6-7-8-18(22)17-11-9-16(10-12-17)13-14-19(2,20)15-21;1-3-4-5-6-7-14-21-17-10-8-16(9-11-17)12-13-18(2,19)15-20;/h2-4,7-8,10-13,23H,5-6,9,14-17,22H2,1H3;9-12,21H,3-8,13-15,20H2,1-2H3;8-11,20H,3-7,12-15,19H2,1-2H3;1H
InChIKeySKEASKGUUCHLMY-UHFFFAOYSA-N
XLogP11.70
TPSA174.28 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.84
LogP ≤ 511.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]octan-1-one;2-amino-2-methyl-4-[4-(4-phenylbutoxy)phenyl]butan-1-ol;hydrochloride with MolForge

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Related Compounds

(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride
CID 45261292
(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol
CID 132916636
1-[4-[3,6-diamino-4,5-dihydroxy-3,6-bis(hydroxymethyl)-8-(4-octylphenyl)octyl]phenyl]-5-phenylpentan-1-one
CID 57436145
(4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid
CID 11772019
2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
CID 11483309
2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol
CID 11223128
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
3-(4-butylphenoxy)-1-phenylpropan-1-one
CID 116692186
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
1-[4-(2-hydroxyethoxy)phenyl]decan-1-one
CID 43833904
[2-(4-nonoxyphenyl)-2-oxoethyl] 4-heptylbenzoate
CID 3104651
1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(4-methoxyphenyl)butan-1-one
CID 11152514

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]octan-1-one;2-amino-2-methyl-4-[4-(4-phenylbutoxy)phenyl]butan-1-ol;hydrochloride?
The IUPAC name of 2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]octan-1-one;2-amino-2-methyl-4-[4-(4-phenylbutoxy)phenyl]butan-1-ol;hydrochloride (CID 160514502) is 2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]octan-1-one;2-amino-2-methyl-4-[4-(4-phenylbutoxy)phenyl]butan-1-ol;hydrochloride.
What is the SMILES notation for 2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]octan-1-one;2-amino-2-methyl-4-[4-(4-phenylbutoxy)phenyl]butan-1-ol;hydrochloride?
The canonical SMILES for 2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]octan-1-one;2-amino-2-methyl-4-[4-(4-phenylbutoxy)phenyl]butan-1-ol;hydrochloride is CC(N)(CO)CCc1ccc(OCCCCc2ccccc2)cc1.CCCCCCCC(=O)c1ccc(CCC(C)(N)CO)cc1.CCCCCCCOc1ccc(CCC(C)(N)CO)cc1.Cl.
What is the InChIKey of 2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]octan-1-one;2-amino-2-methyl-4-[4-(4-phenylbutoxy)phenyl]butan-1-ol;hydrochloride?
The InChIKey is SKEASKGUUCHLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2.C19H31NO2.C18H31NO2.ClH/c1-21(22,17-23)15-14-19-10-12-20(13-11-19)24-16-6-5-9-18-7-3-2-4-8-18;1-3-4-5-6-7-8-18(22)17-11-9-16(10-12-17)13-14-19(2,20)15-21;1-3-4-5-6-7-14-21-17-10-8-16(9-11-17)12-13-18(2,19)15-20;/h2-4,7-8,10-13,23H,5-6,9,14-17,22H2,1H3;9-12,21H,3-8,13-15,20H2,1-2H3;8-11,20H,3-7,12-15,19H2,1-2H3;1H.
What are the key properties of 2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]octan-1-one;2-amino-2-methyl-4-[4-(4-phenylbutoxy)phenyl]butan-1-ol;hydrochloride?
2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]octan-1-one;2-amino-2-methyl-4-[4-(4-phenylbutoxy)phenyl]butan-1-ol;hydrochloride has a molecular weight of 962.84 g/mol, XLogP of 11.70, 32 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]octan-1-one;2-amino-2-methyl-4-[4-(4-phenylbutoxy)phenyl]butan-1-ol;hydrochloride is sourced from PubChem (CID 160514502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).