1-[(4-chlorophenyl)methylamino]-3-(4-methylpentoxy)propan-2-ol

C16H26ClNO2 — CID 60632996

IUPAC1-[(4-chlorophenyl)methylamino]-3-(4-methylpentoxy)propan-2-ol
SMILESCC(C)CCCOCC(O)CNCc1ccc(Cl)cc1
InChIInChI=1S/C16H26ClNO2/c1-13(2)4-3-9-20-12-16(19)11-18-10-14-5-7-15(17)8-6-14/h5-8,13,16,18-19H,3-4,9-12H2,1-2H3
InChIKeyNTEAISKSXDTEAQ-UHFFFAOYSA-N
MW299.84 g/mol
LogP3.24
Rot. Bonds10

About 1-[(4-chlorophenyl)methylamino]-3-(4-methylpentoxy)propan-2-ol

1-[(4-chlorophenyl)methylamino]-3-(4-methylpentoxy)propan-2-ol (PubChem CID 60632996) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methylamino]-3-(4-methylpentoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methylamino]-3-(4-methylpentoxy)propan-2-ol
PubChem CID60632996
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC Name1-[(4-chlorophenyl)methylamino]-3-(4-methylpentoxy)propan-2-ol
SMILESCC(C)CCCOCC(O)CNCc1ccc(Cl)cc1
InChIInChI=1S/C16H26ClNO2/c1-13(2)4-3-9-20-12-16(19)11-18-10-14-5-7-15(17)8-6-14/h5-8,13,16,18-19H,3-4,9-12H2,1-2H3
InChIKeyNTEAISKSXDTEAQ-UHFFFAOYSA-N
XLogP3.24
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.84
LogP ≤ 53.24
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

4-[[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]methyl]phenol
CID 114331765
1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol
CID 81356129
1-[(4-chlorophenyl)methylamino]-3-propan-2-yloxypropan-2-ol
CID 60632998
1-butoxy-3-[(4-ethylphenyl)methylamino]propan-2-ol
CID 107263166
1-(4-ethylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60900494
1-(4-methylpentoxy)-3-(pyridin-2-ylmethylamino)propan-2-ol
CID 60633849
1-[[4-(aminomethyl)phenyl]methylamino]-3-butoxypropan-2-ol
CID 101292365
1-butoxy-3-[(3-chlorophenyl)methylamino]propan-2-ol
CID 107262771
1-(4-methylpentoxy)-3-[(3-methyl-2-pyridinyl)methylamino]propan-2-ol
CID 63306347
1-(4-methylpentoxy)-3-[(3-methyl-4-pyridinyl)methylamino]propan-2-ol
CID 114699671
1-(4-methylpentoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585726
1-[(4-chlorophenyl)methoxy]-3-(3-propoxypropylamino)propan-2-ol
CID 82942338

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methylamino]-3-(4-methylpentoxy)propan-2-ol?
The IUPAC name of 1-[(4-chlorophenyl)methylamino]-3-(4-methylpentoxy)propan-2-ol (CID 60632996) is 1-[(4-chlorophenyl)methylamino]-3-(4-methylpentoxy)propan-2-ol.
What is the SMILES notation for 1-[(4-chlorophenyl)methylamino]-3-(4-methylpentoxy)propan-2-ol?
The canonical SMILES for 1-[(4-chlorophenyl)methylamino]-3-(4-methylpentoxy)propan-2-ol is CC(C)CCCOCC(O)CNCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methylamino]-3-(4-methylpentoxy)propan-2-ol?
The InChIKey is NTEAISKSXDTEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO2/c1-13(2)4-3-9-20-12-16(19)11-18-10-14-5-7-15(17)8-6-14/h5-8,13,16,18-19H,3-4,9-12H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methylamino]-3-(4-methylpentoxy)propan-2-ol?
1-[(4-chlorophenyl)methylamino]-3-(4-methylpentoxy)propan-2-ol has a molecular weight of 299.84 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methylamino]-3-(4-methylpentoxy)propan-2-ol is sourced from PubChem (CID 60632996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).