(3S,4S)-3-amino-1-phenylmethoxyoctadecan-4-ol

C25H45NO2 — CID 101228641

IUPAC(3S,4S)-3-amino-1-phenylmethoxyoctadecan-4-ol
SMILESCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CCOCc1ccccc1
InChIInChI=1S/C25H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-25(27)24(26)20-21-28-22-23-17-14-13-15-18-23/h13-15,17-18,24-25,27H,2-12,16,19-22,26H2,1H3/t24-,25-/m0/s1
InChIKeyUMDZXRWXXGQSAC-DQEYMECFSA-N
MW391.64 g/mol
LogP6.37
Rot. Bonds19

About (3S,4S)-3-amino-1-phenylmethoxyoctadecan-4-ol

(3S,4S)-3-amino-1-phenylmethoxyoctadecan-4-ol (PubChem CID 101228641) has the molecular formula C25H45NO2 and a molecular weight of 391.64 g/mol. Its IUPAC name is (3S,4S)-3-amino-1-phenylmethoxyoctadecan-4-ol.

Molecular Properties

Compound Name(3S,4S)-3-amino-1-phenylmethoxyoctadecan-4-ol
PubChem CID101228641
Molecular FormulaC25H45NO2
Molecular Weight391.64 g/mol
Exact Mass391.35
IUPAC Name(3S,4S)-3-amino-1-phenylmethoxyoctadecan-4-ol
SMILESCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CCOCc1ccccc1
InChIInChI=1S/C25H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-25(27)24(26)20-21-28-22-23-17-14-13-15-18-23/h13-15,17-18,24-25,27H,2-12,16,19-22,26H2,1H3/t24-,25-/m0/s1
InChIKeyUMDZXRWXXGQSAC-DQEYMECFSA-N
XLogP6.37
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.64
LogP ≤ 56.37
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

(3R,4S)-3-amino-1-phenylmethoxyoctadecan-4-ol
CID 101228640
(2S,3R)-2-amino-1-phenyloctadecan-3-ol
CID 118735812
(5S)-11-phenylmethoxyundecan-5-ol
CID 25187883
1-octadecoxy-4-phenylmethoxybutan-2-ol
CID 10906454
1-phenylmethoxydecan-1-ol
CID 152749890
benzyl 2-hydroxydecanoate
CID 139390218
1-amino-3-phenylmethoxypropan-1-ol
CID 141197140
azane;hexoxymethylbenzene
CID 174805489
2-octadecan-5-yloxyethoxymethylbenzene
CID 122548106
(4R)-1-phenylmethoxyhexane-3,4-diol
CID 165032455
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
2-hexadecoxyethoxymethylbenzene
CID 19965709

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-amino-1-phenylmethoxyoctadecan-4-ol?
The IUPAC name of (3S,4S)-3-amino-1-phenylmethoxyoctadecan-4-ol (CID 101228641) is (3S,4S)-3-amino-1-phenylmethoxyoctadecan-4-ol.
What is the SMILES notation for (3S,4S)-3-amino-1-phenylmethoxyoctadecan-4-ol?
The canonical SMILES for (3S,4S)-3-amino-1-phenylmethoxyoctadecan-4-ol is CCCCCCCCCCCCCC[C@H](O)[C@@H](N)CCOCc1ccccc1.
What is the InChIKey of (3S,4S)-3-amino-1-phenylmethoxyoctadecan-4-ol?
The InChIKey is UMDZXRWXXGQSAC-DQEYMECFSA-N. The full InChI is InChI=1S/C25H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-25(27)24(26)20-21-28-22-23-17-14-13-15-18-23/h13-15,17-18,24-25,27H,2-12,16,19-22,26H2,1H3/t24-,25-/m0/s1.
What are the key properties of (3S,4S)-3-amino-1-phenylmethoxyoctadecan-4-ol?
(3S,4S)-3-amino-1-phenylmethoxyoctadecan-4-ol has a molecular weight of 391.64 g/mol, XLogP of 6.37, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-amino-1-phenylmethoxyoctadecan-4-ol is sourced from PubChem (CID 101228641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).