3-[[(4-pentoxyphenyl)methylamino]methyl]pentan-3-ol

C18H31NO2 — CID 62059388

IUPAC3-[[(4-pentoxyphenyl)methylamino]methyl]pentan-3-ol
SMILESCCCCCOc1ccc(CNCC(O)(CC)CC)cc1
InChIInChI=1S/C18H31NO2/c1-4-7-8-13-21-17-11-9-16(10-12-17)14-19-15-18(20,5-2)6-3/h9-12,19-20H,4-8,13-15H2,1-3H3
InChIKeyBMWMAHWBNPOKKM-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.90
Rot. Bonds11

About 3-[[(4-pentoxyphenyl)methylamino]methyl]pentan-3-ol

3-[[(4-pentoxyphenyl)methylamino]methyl]pentan-3-ol (PubChem CID 62059388) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 3-[[(4-pentoxyphenyl)methylamino]methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[[(4-pentoxyphenyl)methylamino]methyl]pentan-3-ol
PubChem CID62059388
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name3-[[(4-pentoxyphenyl)methylamino]methyl]pentan-3-ol
SMILESCCCCCOc1ccc(CNCC(O)(CC)CC)cc1
InChIInChI=1S/C18H31NO2/c1-4-7-8-13-21-17-11-9-16(10-12-17)14-19-15-18(20,5-2)6-3/h9-12,19-20H,4-8,13-15H2,1-3H3
InChIKeyBMWMAHWBNPOKKM-UHFFFAOYSA-N
XLogP3.90
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.90
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

N-[(4-hexoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 54805408
N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
N'-[(4-pentoxyphenyl)methyl]ethane-1,2-diamine
CID 60887585
N-[(4-octoxyphenyl)methyl]hydroxylamine
CID 22368623
1-(4-pentoxyphenyl)-N-(pyridin-4-ylmethyl)methanamine
CID 28670478
2,2-dimethyl-N-[(4-propoxyphenyl)methyl]butan-1-amine
CID 113242961
N-[(4-pentoxyphenyl)methyl]prop-2-yn-1-amine
CID 29049488
(2S)-1-[(4-hexoxyphenyl)methylamino]propan-2-ol
CID 46872164
2-methyl-N-[(4-octoxyphenyl)methyl]propan-1-amine
CID 60657431
2-[(4-octoxyphenyl)methylamino]acetaldehyde
CID 170224550
2-methyl-2-[(4-pentoxyphenyl)methylamino]propan-1-ol
CID 28725557
3-[(4-pentoxyphenyl)methylamino]propanamide
CID 43553209

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-pentoxyphenyl)methylamino]methyl]pentan-3-ol?
The IUPAC name of 3-[[(4-pentoxyphenyl)methylamino]methyl]pentan-3-ol (CID 62059388) is 3-[[(4-pentoxyphenyl)methylamino]methyl]pentan-3-ol.
What is the SMILES notation for 3-[[(4-pentoxyphenyl)methylamino]methyl]pentan-3-ol?
The canonical SMILES for 3-[[(4-pentoxyphenyl)methylamino]methyl]pentan-3-ol is CCCCCOc1ccc(CNCC(O)(CC)CC)cc1.
What is the InChIKey of 3-[[(4-pentoxyphenyl)methylamino]methyl]pentan-3-ol?
The InChIKey is BMWMAHWBNPOKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-4-7-8-13-21-17-11-9-16(10-12-17)14-19-15-18(20,5-2)6-3/h9-12,19-20H,4-8,13-15H2,1-3H3.
What are the key properties of 3-[[(4-pentoxyphenyl)methylamino]methyl]pentan-3-ol?
3-[[(4-pentoxyphenyl)methylamino]methyl]pentan-3-ol has a molecular weight of 293.45 g/mol, XLogP of 3.90, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-pentoxyphenyl)methylamino]methyl]pentan-3-ol is sourced from PubChem (CID 62059388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).