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

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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).