(1S,2R)-2-amino-4-(4-heptoxyphenyl)-2-methyl-1-phenylbutan-1-ol

C24H35NO2 — CID 11581481

IUPAC(1S,2R)-2-amino-4-(4-heptoxyphenyl)-2-methyl-1-phenylbutan-1-ol
SMILESCCCCCCCOc1ccc(CC[C@@](C)(N)[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C24H35NO2/c1-3-4-5-6-10-19-27-22-15-13-20(14-16-22)17-18-24(2,25)23(26)21-11-8-7-9-12-21/h7-9,11-16,23,26H,3-6,10,17-19,25H2,1-2H3/t23-,24+/m0/s1
InChIKeyCAHXRDGRZIUFGA-BJKOFHAPSA-N
MW369.55 g/mol
LogP5.42
Rot. Bonds12

About (1S,2R)-2-amino-4-(4-heptoxyphenyl)-2-methyl-1-phenylbutan-1-ol

(1S,2R)-2-amino-4-(4-heptoxyphenyl)-2-methyl-1-phenylbutan-1-ol (PubChem CID 11581481) has the molecular formula C24H35NO2 and a molecular weight of 369.55 g/mol. Its IUPAC name is (1S,2R)-2-amino-4-(4-heptoxyphenyl)-2-methyl-1-phenylbutan-1-ol.

Molecular Properties

Compound Name(1S,2R)-2-amino-4-(4-heptoxyphenyl)-2-methyl-1-phenylbutan-1-ol
PubChem CID11581481
Molecular FormulaC24H35NO2
Molecular Weight369.55 g/mol
Exact Mass369.27
IUPAC Name(1S,2R)-2-amino-4-(4-heptoxyphenyl)-2-methyl-1-phenylbutan-1-ol
SMILESCCCCCCCOc1ccc(CC[C@@](C)(N)[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C24H35NO2/c1-3-4-5-6-10-19-27-22-15-13-20(14-16-22)17-18-24(2,25)23(26)21-11-8-7-9-12-21/h7-9,11-16,23,26H,3-6,10,17-19,25H2,1-2H3/t23-,24+/m0/s1
InChIKeyCAHXRDGRZIUFGA-BJKOFHAPSA-N
XLogP5.42
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.55
LogP ≤ 55.42
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
(4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid
CID 11772019
(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride
CID 45261292
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
2-amino-2-[2-(4-heptoxyphenyl)ethyl]-3-methylbutan-1-ol;hydrochloride
CID 22439347
[2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate
CID 10810592
2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid
CID 10690152
1-butoxy-4-(3,3-dimethylbutyl)benzene
CID 167030877
1-hexoxy-4-pentylbenzene
CID 54277450
1-nonoxy-4-propylbenzene
CID 118632119

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-amino-4-(4-heptoxyphenyl)-2-methyl-1-phenylbutan-1-ol?
The IUPAC name of (1S,2R)-2-amino-4-(4-heptoxyphenyl)-2-methyl-1-phenylbutan-1-ol (CID 11581481) is (1S,2R)-2-amino-4-(4-heptoxyphenyl)-2-methyl-1-phenylbutan-1-ol.
What is the SMILES notation for (1S,2R)-2-amino-4-(4-heptoxyphenyl)-2-methyl-1-phenylbutan-1-ol?
The canonical SMILES for (1S,2R)-2-amino-4-(4-heptoxyphenyl)-2-methyl-1-phenylbutan-1-ol is CCCCCCCOc1ccc(CC[C@@](C)(N)[C@@H](O)c2ccccc2)cc1.
What is the InChIKey of (1S,2R)-2-amino-4-(4-heptoxyphenyl)-2-methyl-1-phenylbutan-1-ol?
The InChIKey is CAHXRDGRZIUFGA-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H35NO2/c1-3-4-5-6-10-19-27-22-15-13-20(14-16-22)17-18-24(2,25)23(26)21-11-8-7-9-12-21/h7-9,11-16,23,26H,3-6,10,17-19,25H2,1-2H3/t23-,24+/m0/s1.
What are the key properties of (1S,2R)-2-amino-4-(4-heptoxyphenyl)-2-methyl-1-phenylbutan-1-ol?
(1S,2R)-2-amino-4-(4-heptoxyphenyl)-2-methyl-1-phenylbutan-1-ol has a molecular weight of 369.55 g/mol, XLogP of 5.42, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-amino-4-(4-heptoxyphenyl)-2-methyl-1-phenylbutan-1-ol is sourced from PubChem (CID 11581481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).