3-[(1-phenylhexylamino)methyl]pentan-3-ol

C18H31NO — CID 65105714

IUPAC3-[(1-phenylhexylamino)methyl]pentan-3-ol
SMILESCCCCCC(NCC(O)(CC)CC)c1ccccc1
InChIInChI=1S/C18H31NO/c1-4-7-9-14-17(16-12-10-8-11-13-16)19-15-18(20,5-2)6-3/h8,10-13,17,19-20H,4-7,9,14-15H2,1-3H3
InChIKeyPPNGXNLHIZTQJG-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.45
Rot. Bonds10

About 3-[(1-phenylhexylamino)methyl]pentan-3-ol

3-[(1-phenylhexylamino)methyl]pentan-3-ol (PubChem CID 65105714) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 3-[(1-phenylhexylamino)methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[(1-phenylhexylamino)methyl]pentan-3-ol
PubChem CID65105714
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name3-[(1-phenylhexylamino)methyl]pentan-3-ol
SMILESCCCCCC(NCC(O)(CC)CC)c1ccccc1
InChIInChI=1S/C18H31NO/c1-4-7-9-14-17(16-12-10-8-11-13-16)19-15-18(20,5-2)6-3/h8,10-13,17,19-20H,4-7,9,14-15H2,1-3H3
InChIKeyPPNGXNLHIZTQJG-UHFFFAOYSA-N
XLogP4.45
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-dimethylpropyl)-1-phenylhexan-1-amine
CID 63452356
2-methyl-1-N-(1-phenyloctadecyl)propane-1,2-diamine
CID 57297317
2,2-dimethyl-3-(1-phenylhexylamino)propanamide
CID 103917134
N-(2,2-dimethylpropyl)-1-phenylpentan-1-amine
CID 55191412
2-N,2-N,2-trimethyl-1-N-(1-phenylhexyl)propane-1,2-diamine
CID 43767793
N-pentyl-1-phenyldecan-1-amine
CID 10380274
N,N,2,2-tetramethyl-N'-(1-phenylhexyl)propane-1,3-diamine
CID 43758913
2-methyl-1-(1-phenylbutylamino)butan-2-ol
CID 65107747
4-(1-phenylhexylamino)butan-2-ol
CID 64910713
3-(1-phenylhexylamino)propane-1,2-diol
CID 66176548
N-(1-phenylpentyl)heptan-1-amine
CID 10084030
3-methyl-4-(1-phenylhexylamino)butan-1-ol
CID 66091324

Frequently Asked Questions

What is the IUPAC name of 3-[(1-phenylhexylamino)methyl]pentan-3-ol?
The IUPAC name of 3-[(1-phenylhexylamino)methyl]pentan-3-ol (CID 65105714) is 3-[(1-phenylhexylamino)methyl]pentan-3-ol.
What is the SMILES notation for 3-[(1-phenylhexylamino)methyl]pentan-3-ol?
The canonical SMILES for 3-[(1-phenylhexylamino)methyl]pentan-3-ol is CCCCCC(NCC(O)(CC)CC)c1ccccc1.
What is the InChIKey of 3-[(1-phenylhexylamino)methyl]pentan-3-ol?
The InChIKey is PPNGXNLHIZTQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-4-7-9-14-17(16-12-10-8-11-13-16)19-15-18(20,5-2)6-3/h8,10-13,17,19-20H,4-7,9,14-15H2,1-3H3.
What are the key properties of 3-[(1-phenylhexylamino)methyl]pentan-3-ol?
3-[(1-phenylhexylamino)methyl]pentan-3-ol has a molecular weight of 277.45 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-phenylhexylamino)methyl]pentan-3-ol is sourced from PubChem (CID 65105714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).