1-(4-chlorophenyl)-3-(1,4-oxazepan-4-yl)-N-propylpropan-1-amine

C17H27ClN2O — CID 62972105

IUPAC1-(4-chlorophenyl)-3-(1,4-oxazepan-4-yl)-N-propylpropan-1-amine
SMILESCCCNC(CCN1CCCOCC1)c1ccc(Cl)cc1
InChIInChI=1S/C17H27ClN2O/c1-2-9-19-17(15-4-6-16(18)7-5-15)8-11-20-10-3-13-21-14-12-20/h4-7,17,19H,2-3,8-14H2,1H3
InChIKeyKYCFCHVHMCRZFG-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.49
Rot. Bonds7

About 1-(4-chlorophenyl)-3-(1,4-oxazepan-4-yl)-N-propylpropan-1-amine

1-(4-chlorophenyl)-3-(1,4-oxazepan-4-yl)-N-propylpropan-1-amine (PubChem CID 62972105) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(1,4-oxazepan-4-yl)-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(1,4-oxazepan-4-yl)-N-propylpropan-1-amine
PubChem CID62972105
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name1-(4-chlorophenyl)-3-(1,4-oxazepan-4-yl)-N-propylpropan-1-amine
SMILESCCCNC(CCN1CCCOCC1)c1ccc(Cl)cc1
InChIInChI=1S/C17H27ClN2O/c1-2-9-19-17(15-4-6-16(18)7-5-15)8-11-20-10-3-13-21-14-12-20/h4-7,17,19H,2-3,8-14H2,1H3
InChIKeyKYCFCHVHMCRZFG-UHFFFAOYSA-N
XLogP3.49
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-3-morpholin-4-yl-N-propylpropan-1-amine
CID 62643389
1-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)propan-1-amine
CID 43195497
1-(4-chlorophenyl)-N-(2-piperidin-1-ylethyl)butan-1-amine
CID 63454308
1-(4-chlorophenyl)-N-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 2757853
1-(4-chlorophenyl)-N-[2-(4-methylpiperidin-1-yl)ethyl]butan-1-amine
CID 63454919
3-(4-chlorophenyl)-3-(propylamino)propan-1-ol
CID 64813025
4-(1,4-oxazepan-4-yl)-2-(propylamino)butanoic acid
CID 55142794
1-(4-fluorophenyl)-3-(2-methylmorpholin-4-yl)-N-propylpropan-1-amine
CID 62643747
1-(4-chlorophenyl)-N-propyloctan-1-amine
CID 43494757
1-(4-methylphenyl)-3-(3-methylpiperidin-1-yl)-N-propylpropan-1-amine
CID 63482314
3-(4-methylazepan-1-yl)-1-phenyl-N-propylpropan-1-amine
CID 63624687
1-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)propan-1-amine
CID 43195499

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(1,4-oxazepan-4-yl)-N-propylpropan-1-amine?
The IUPAC name of 1-(4-chlorophenyl)-3-(1,4-oxazepan-4-yl)-N-propylpropan-1-amine (CID 62972105) is 1-(4-chlorophenyl)-3-(1,4-oxazepan-4-yl)-N-propylpropan-1-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(1,4-oxazepan-4-yl)-N-propylpropan-1-amine?
The canonical SMILES for 1-(4-chlorophenyl)-3-(1,4-oxazepan-4-yl)-N-propylpropan-1-amine is CCCNC(CCN1CCCOCC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(1,4-oxazepan-4-yl)-N-propylpropan-1-amine?
The InChIKey is KYCFCHVHMCRZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-2-9-19-17(15-4-6-16(18)7-5-15)8-11-20-10-3-13-21-14-12-20/h4-7,17,19H,2-3,8-14H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-3-(1,4-oxazepan-4-yl)-N-propylpropan-1-amine?
1-(4-chlorophenyl)-3-(1,4-oxazepan-4-yl)-N-propylpropan-1-amine has a molecular weight of 310.87 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(1,4-oxazepan-4-yl)-N-propylpropan-1-amine is sourced from PubChem (CID 62972105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).