1-[2-chloro-6-(1,4-oxazepan-4-yl)phenyl]butan-2-amine

C15H23ClN2O — CID 55236034

IUPAC1-[2-chloro-6-(1,4-oxazepan-4-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1c(Cl)cccc1N1CCCOCC1
InChIInChI=1S/C15H23ClN2O/c1-2-12(17)11-13-14(16)5-3-6-15(13)18-7-4-9-19-10-8-18/h3,5-6,12H,2,4,7-11,17H2,1H3
InChIKeyBTEBMVDZZGKGHM-UHFFFAOYSA-N
MW282.81 g/mol
LogP2.85
Rot. Bonds4

About 1-[2-chloro-6-(1,4-oxazepan-4-yl)phenyl]butan-2-amine

1-[2-chloro-6-(1,4-oxazepan-4-yl)phenyl]butan-2-amine (PubChem CID 55236034) has the molecular formula C15H23ClN2O and a molecular weight of 282.81 g/mol. Its IUPAC name is 1-[2-chloro-6-(1,4-oxazepan-4-yl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-chloro-6-(1,4-oxazepan-4-yl)phenyl]butan-2-amine
PubChem CID55236034
Molecular FormulaC15H23ClN2O
Molecular Weight282.81 g/mol
Exact Mass282.15
IUPAC Name1-[2-chloro-6-(1,4-oxazepan-4-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1c(Cl)cccc1N1CCCOCC1
InChIInChI=1S/C15H23ClN2O/c1-2-12(17)11-13-14(16)5-3-6-15(13)18-7-4-9-19-10-8-18/h3,5-6,12H,2,4,7-11,17H2,1H3
InChIKeyBTEBMVDZZGKGHM-UHFFFAOYSA-N
XLogP2.85
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-chloro-6-(1,4-oxazepan-4-yl)phenyl]butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-chloro-6-morpholin-4-ylphenyl)butan-2-amine
CID 55234857
1-[2-chloro-6-(2-methylmorpholin-4-yl)phenyl]butan-2-amine
CID 63786250
1-(2-chloro-6-pyrrolidin-1-ylphenyl)propan-2-amine
CID 63787072
1-[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine
CID 79183981
1-[2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]butan-2-amine
CID 66370852
1-[2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)phenyl]butan-2-amine
CID 107395892
2-chloro-6-(1,4-oxazepan-4-yl)aniline
CID 104834491
4-[3-chloro-2-(chloromethyl)phenyl]morpholine
CID 28946203
N-[(2-chloro-6-morpholin-4-ylphenyl)methyl]propan-1-amine
CID 43280316
1-(2-pyrrolidin-1-ylphenyl)butan-2-amine
CID 63787070
1-[2-chloro-6-(4-propan-2-ylpiperidin-1-yl)phenyl]propan-2-amine
CID 103503885
[2-(azocan-1-yl)-6-chlorophenyl]methanamine
CID 28965332

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(1,4-oxazepan-4-yl)phenyl]butan-2-amine?
The IUPAC name of 1-[2-chloro-6-(1,4-oxazepan-4-yl)phenyl]butan-2-amine (CID 55236034) is 1-[2-chloro-6-(1,4-oxazepan-4-yl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[2-chloro-6-(1,4-oxazepan-4-yl)phenyl]butan-2-amine?
The canonical SMILES for 1-[2-chloro-6-(1,4-oxazepan-4-yl)phenyl]butan-2-amine is CCC(N)Cc1c(Cl)cccc1N1CCCOCC1.
What is the InChIKey of 1-[2-chloro-6-(1,4-oxazepan-4-yl)phenyl]butan-2-amine?
The InChIKey is BTEBMVDZZGKGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O/c1-2-12(17)11-13-14(16)5-3-6-15(13)18-7-4-9-19-10-8-18/h3,5-6,12H,2,4,7-11,17H2,1H3.
What are the key properties of 1-[2-chloro-6-(1,4-oxazepan-4-yl)phenyl]butan-2-amine?
1-[2-chloro-6-(1,4-oxazepan-4-yl)phenyl]butan-2-amine has a molecular weight of 282.81 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-(1,4-oxazepan-4-yl)phenyl]butan-2-amine is sourced from PubChem (CID 55236034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).