(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride

C18H32ClNO2 — CID 45261292

IUPAC(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride
SMILESCCCCCCCOc1ccc(CC[C@@](C)(N)CO)cc1.Cl
InChIInChI=1S/C18H31NO2.ClH/c1-3-4-5-6-7-14-21-17-10-8-16(9-11-17)12-13-18(2,19)15-20;/h8-11,20H,3-7,12-15,19H2,1-2H3;1H/t18-;/m1./s1
InChIKeyWBYIFFLWXVYRIP-GMUIIQOCSA-N
MW329.91 g/mol
LogP4.10
Rot. Bonds11

About (2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride

(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride (PubChem CID 45261292) has the molecular formula C18H32ClNO2 and a molecular weight of 329.91 g/mol. Its IUPAC name is (2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride
PubChem CID45261292
Molecular FormulaC18H32ClNO2
Molecular Weight329.91 g/mol
Exact Mass329.21
IUPAC Name(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride
SMILESCCCCCCCOc1ccc(CC[C@@](C)(N)CO)cc1.Cl
InChIInChI=1S/C18H31NO2.ClH/c1-3-4-5-6-7-14-21-17-10-8-16(9-11-17)12-13-18(2,19)15-20;/h8-11,20H,3-7,12-15,19H2,1-2H3;1H/t18-;/m1./s1
InChIKeyWBYIFFLWXVYRIP-GMUIIQOCSA-N
XLogP4.10
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.91
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol
CID 132916636
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
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
(4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid
CID 11772019
2-amino-2-[2-(4-heptoxyphenyl)ethyl]-3-methylbutan-1-ol;hydrochloride
CID 22439347
(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutan-1-ol
CID 59655604
(2R)-2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol;hydrochloride
CID 86606737
2-amino-4-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-methylbutan-1-ol
CID 66768430
2-(dimethylamino)-2-[2-(4-heptoxyphenyl)ethyl]propane-1,3-diol
CID 169450532
2-amino-2-methyl-6-(4-octylphenyl)hexan-1-ol
CID 22618767
2-amino-2-methyl-5-(4-propoxyphenoxy)pentan-1-ol
CID 64802925

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride?
The IUPAC name of (2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride (CID 45261292) is (2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride.
What is the SMILES notation for (2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride?
The canonical SMILES for (2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride is CCCCCCCOc1ccc(CC[C@@](C)(N)CO)cc1.Cl.
What is the InChIKey of (2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride?
The InChIKey is WBYIFFLWXVYRIP-GMUIIQOCSA-N. The full InChI is InChI=1S/C18H31NO2.ClH/c1-3-4-5-6-7-14-21-17-10-8-16(9-11-17)12-13-18(2,19)15-20;/h8-11,20H,3-7,12-15,19H2,1-2H3;1H/t18-;/m1./s1.
What are the key properties of (2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride?
(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride has a molecular weight of 329.91 g/mol, XLogP of 4.10, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride is sourced from PubChem (CID 45261292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).