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

C16H26ClNO2 — CID 107263860

IUPAC1-butoxy-3-[1-(4-chlorophenyl)ethyl-methylamino]propan-2-ol
SMILESCCCCOCC(O)CN(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C16H26ClNO2/c1-4-5-10-20-12-16(19)11-18(3)13(2)14-6-8-15(17)9-7-14/h6-9,13,16,19H,4-5,10-12H2,1-3H3
InChIKeyYWPFNTNTYZMMJS-UHFFFAOYSA-N
MW299.84 g/mol
LogP3.51
Rot. Bonds9

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

1-butoxy-3-[1-(4-chlorophenyl)ethyl-methylamino]propan-2-ol (PubChem CID 107263860) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is 1-butoxy-3-[1-(4-chlorophenyl)ethyl-methylamino]propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-[1-(4-chlorophenyl)ethyl-methylamino]propan-2-ol
PubChem CID107263860
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC Name1-butoxy-3-[1-(4-chlorophenyl)ethyl-methylamino]propan-2-ol
SMILESCCCCOCC(O)CN(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C16H26ClNO2/c1-4-5-10-20-12-16(19)11-18(3)13(2)14-6-8-15(17)9-7-14/h6-9,13,16,19H,4-5,10-12H2,1-3H3
InChIKeyYWPFNTNTYZMMJS-UHFFFAOYSA-N
XLogP3.51
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.84
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-chlorophenyl)ethyl-methylamino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 110885671
1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol
CID 81356129
2-(bromomethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylpentan-1-amine
CID 65013047
1-[bis(3-methylbutyl)amino]-3-butoxypropan-2-ol
CID 107870717
1-N-[1-(4-chlorophenyl)ethyl]-1-N,2-N-dimethylpropane-1,2-diamine
CID 62979943
(2R)-1-[1-(4-fluorophenyl)ethyl-methylamino]butan-2-ol
CID 111487223
N-[2-(2-aminoethoxy)ethyl]-1-(4-chlorophenyl)-N-methylethanamine
CID 79479688
3-[1-(4-chlorophenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 55149256
N'-[1-(4-chlorophenyl)ethyl]-2-methoxy-N'-methylpropane-1,3-diamine
CID 114145294
1-[(4-chlorophenyl)methylamino]-3-(4-methylpentoxy)propan-2-ol
CID 60632996
N'-[1-(4-chlorophenyl)ethyl]-N'-methylpropane-1,3-diamine
CID 62980472
1-(1-butoxybutyl)-4-chlorobenzene
CID 56977636

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-[1-(4-chlorophenyl)ethyl-methylamino]propan-2-ol?
The IUPAC name of 1-butoxy-3-[1-(4-chlorophenyl)ethyl-methylamino]propan-2-ol (CID 107263860) is 1-butoxy-3-[1-(4-chlorophenyl)ethyl-methylamino]propan-2-ol.
What is the SMILES notation for 1-butoxy-3-[1-(4-chlorophenyl)ethyl-methylamino]propan-2-ol?
The canonical SMILES for 1-butoxy-3-[1-(4-chlorophenyl)ethyl-methylamino]propan-2-ol is CCCCOCC(O)CN(C)C(C)c1ccc(Cl)cc1.
What is the InChIKey of 1-butoxy-3-[1-(4-chlorophenyl)ethyl-methylamino]propan-2-ol?
The InChIKey is YWPFNTNTYZMMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO2/c1-4-5-10-20-12-16(19)11-18(3)13(2)14-6-8-15(17)9-7-14/h6-9,13,16,19H,4-5,10-12H2,1-3H3.
What are the key properties of 1-butoxy-3-[1-(4-chlorophenyl)ethyl-methylamino]propan-2-ol?
1-butoxy-3-[1-(4-chlorophenyl)ethyl-methylamino]propan-2-ol has a molecular weight of 299.84 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-[1-(4-chlorophenyl)ethyl-methylamino]propan-2-ol is sourced from PubChem (CID 107263860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).