3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol

C25H45NO2 — CID 57017065

IUPAC3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol
SMILESCCCCCCCCCCCC(CCCOCCCO)C(N)c1ccccc1
InChIInChI=1S/C25H45NO2/c1-2-3-4-5-6-7-8-9-11-16-24(19-14-21-28-22-15-20-27)25(26)23-17-12-10-13-18-23/h10,12-13,17-18,24-25,27H,2-9,11,14-16,19-22,26H2,1H3
InChIKeyPTXJBVVVHZXGDC-UHFFFAOYSA-N
MW391.64 g/mol
LogP6.40
Rot. Bonds19

About 3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol

3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol (PubChem CID 57017065) has the molecular formula C25H45NO2 and a molecular weight of 391.64 g/mol. Its IUPAC name is 3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol.

Molecular Properties

Compound Name3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol
PubChem CID57017065
Molecular FormulaC25H45NO2
Molecular Weight391.64 g/mol
Exact Mass391.35
IUPAC Name3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol
SMILESCCCCCCCCCCCC(CCCOCCCO)C(N)c1ccccc1
InChIInChI=1S/C25H45NO2/c1-2-3-4-5-6-7-8-9-11-16-24(19-14-21-28-22-15-20-27)25(26)23-17-12-10-13-18-23/h10,12-13,17-18,24-25,27H,2-9,11,14-16,19-22,26H2,1H3
InChIKeyPTXJBVVVHZXGDC-UHFFFAOYSA-N
XLogP6.40
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 ≤ 56.40
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

bis(3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol);dihydrochloride
CID 173391578
4-butoxy-1-phenylbutan-1-amine
CID 61483795
2-bromo-1-phenyltridecan-1-amine
CID 175004470
3-(2-phenylmethoxyoctadecoxy)propan-1-ol
CID 70438045
1-(1-phenyloctadecoxy)octadecylbenzene
CID 175415236
1-phenyldecan-1-amine
CID 43175860
2-(2-butoxyethoxy)-1-phenylbutan-1-amine
CID 43127531
2-pentoxy-1-phenylethanamine
CID 43275081
3-phenylundecan-1-ol
CID 101150144
4-heptoxybutylbenzene;octane;4-phenylbutan-1-ol
CID 157211945
1-phenylheptadecan-1-amine;hydrobromide
CID 20538047
3-hexadecyl-2-phenylnonadecan-1-amine
CID 175285044

Frequently Asked Questions

What is the IUPAC name of 3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol?
The IUPAC name of 3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol (CID 57017065) is 3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol.
What is the SMILES notation for 3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol?
The canonical SMILES for 3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol is CCCCCCCCCCCC(CCCOCCCO)C(N)c1ccccc1.
What is the InChIKey of 3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol?
The InChIKey is PTXJBVVVHZXGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO2/c1-2-3-4-5-6-7-8-9-11-16-24(19-14-21-28-22-15-20-27)25(26)23-17-12-10-13-18-23/h10,12-13,17-18,24-25,27H,2-9,11,14-16,19-22,26H2,1H3.
What are the key properties of 3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol?
3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol has a molecular weight of 391.64 g/mol, XLogP of 6.40, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol is sourced from PubChem (CID 57017065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).