1-methoxy-4-[(4-pentoxyphenyl)methylamino]butan-2-ol

C17H29NO3 — CID 103876257

IUPAC1-methoxy-4-[(4-pentoxyphenyl)methylamino]butan-2-ol
SMILESCCCCCOc1ccc(CNCCC(O)COC)cc1
InChIInChI=1S/C17H29NO3/c1-3-4-5-12-21-17-8-6-15(7-9-17)13-18-11-10-16(19)14-20-2/h6-9,16,18-19H,3-5,10-14H2,1-2H3
InChIKeyMZCCWVMAYLSLIK-UHFFFAOYSA-N
MW295.42 g/mol
LogP2.74
Rot. Bonds12

About 1-methoxy-4-[(4-pentoxyphenyl)methylamino]butan-2-ol

1-methoxy-4-[(4-pentoxyphenyl)methylamino]butan-2-ol (PubChem CID 103876257) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is 1-methoxy-4-[(4-pentoxyphenyl)methylamino]butan-2-ol.

Molecular Properties

Compound Name1-methoxy-4-[(4-pentoxyphenyl)methylamino]butan-2-ol
PubChem CID103876257
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name1-methoxy-4-[(4-pentoxyphenyl)methylamino]butan-2-ol
SMILESCCCCCOc1ccc(CNCCC(O)COC)cc1
InChIInChI=1S/C17H29NO3/c1-3-4-5-12-21-17-8-6-15(7-9-17)13-18-11-10-16(19)14-20-2/h6-9,16,18-19H,3-5,10-14H2,1-2H3
InChIKeyMZCCWVMAYLSLIK-UHFFFAOYSA-N
XLogP2.74
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
N'-[(4-pentoxyphenyl)methyl]ethane-1,2-diamine
CID 60887585
2-methyl-4-[(4-nonoxyphenyl)methylamino]butanoic acid
CID 142267694
N-[[4-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine
CID 54797438
(2S)-1-[(4-hexoxyphenyl)methylamino]propan-2-ol
CID 46872164
4-[[4-(dimethylamino)phenyl]methylamino]-1-methoxybutan-2-ol
CID 103876190
N-[(4-butoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 115711791
3-[(4-pentoxyphenyl)methylamino]propanamide
CID 43553209
2-[4-[(hexylamino)methyl]phenoxy]ethanol;hydrochloride
CID 17213255
4-(heptylamino)-1-methoxybutan-2-ol
CID 106245003
2-methyl-N-[(4-octoxyphenyl)methyl]propan-1-amine
CID 60657431
N-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804818

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[(4-pentoxyphenyl)methylamino]butan-2-ol?
The IUPAC name of 1-methoxy-4-[(4-pentoxyphenyl)methylamino]butan-2-ol (CID 103876257) is 1-methoxy-4-[(4-pentoxyphenyl)methylamino]butan-2-ol.
What is the SMILES notation for 1-methoxy-4-[(4-pentoxyphenyl)methylamino]butan-2-ol?
The canonical SMILES for 1-methoxy-4-[(4-pentoxyphenyl)methylamino]butan-2-ol is CCCCCOc1ccc(CNCCC(O)COC)cc1.
What is the InChIKey of 1-methoxy-4-[(4-pentoxyphenyl)methylamino]butan-2-ol?
The InChIKey is MZCCWVMAYLSLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-3-4-5-12-21-17-8-6-15(7-9-17)13-18-11-10-16(19)14-20-2/h6-9,16,18-19H,3-5,10-14H2,1-2H3.
What are the key properties of 1-methoxy-4-[(4-pentoxyphenyl)methylamino]butan-2-ol?
1-methoxy-4-[(4-pentoxyphenyl)methylamino]butan-2-ol has a molecular weight of 295.42 g/mol, XLogP of 2.74, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[(4-pentoxyphenyl)methylamino]butan-2-ol is sourced from PubChem (CID 103876257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).