5-chloro-2-(1,4-oxazepan-4-yl)aniline

C11H15ClN2O — CID 62987959

IUPAC5-chloro-2-(1,4-oxazepan-4-yl)aniline
SMILESNc1cc(Cl)ccc1N1CCCOCC1
InChIInChI=1S/C11H15ClN2O/c12-9-2-3-11(10(13)8-9)14-4-1-6-15-7-5-14/h2-3,8H,1,4-7,13H2
InChIKeyYAWJLNPXVYZKMN-UHFFFAOYSA-N
MW226.71 g/mol
LogP2.15
Rot. Bonds1

About 5-chloro-2-(1,4-oxazepan-4-yl)aniline

5-chloro-2-(1,4-oxazepan-4-yl)aniline (PubChem CID 62987959) has the molecular formula C11H15ClN2O and a molecular weight of 226.71 g/mol. Its IUPAC name is 5-chloro-2-(1,4-oxazepan-4-yl)aniline.

Molecular Properties

Compound Name5-chloro-2-(1,4-oxazepan-4-yl)aniline
PubChem CID62987959
Molecular FormulaC11H15ClN2O
Molecular Weight226.71 g/mol
Exact Mass226.09
IUPAC Name5-chloro-2-(1,4-oxazepan-4-yl)aniline
SMILESNc1cc(Cl)ccc1N1CCCOCC1
InChIInChI=1S/C11H15ClN2O/c12-9-2-3-11(10(13)8-9)14-4-1-6-15-7-5-14/h2-3,8H,1,4-7,13H2
InChIKeyYAWJLNPXVYZKMN-UHFFFAOYSA-N
XLogP2.15
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.71
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-2-(1,4-oxazepan-4-yl)aniline 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

5-bromo-2-(1,4-oxazepan-4-yl)aniline
CID 62988135
[5-chloro-2-(1,4-oxazepan-4-yl)phenyl]methanol
CID 114845567
3-amino-4-(1,4-oxazepan-4-yl)benzenesulfonamide
CID 62988486
4-chloro-2-(1,4-oxazepan-4-yl)benzaldehyde
CID 114844265
5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)aniline
CID 62987436
(S)-(3-amino-4-morpholin-4-ylphenyl)-(4-chlorophenyl)methanol
CID 27261608
5-methyl-2-morpholin-4-ylaniline
CID 18952141
4-chloro-2-pyrrolidin-1-ylaniline
CID 58812033
2-chloro-6-(1,4-oxazepan-4-yl)aniline
CID 104834491
5-chloro-2-(2-methylmorpholin-4-yl)aniline
CID 16772686
5-chloro-2-(1,4-oxazepan-4-ylmethyl)aniline
CID 62986873
5-chloro-2-morpholin-4-ylbenzenecarbothioamide
CID 62492802

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1,4-oxazepan-4-yl)aniline?
The IUPAC name of 5-chloro-2-(1,4-oxazepan-4-yl)aniline (CID 62987959) is 5-chloro-2-(1,4-oxazepan-4-yl)aniline.
What is the SMILES notation for 5-chloro-2-(1,4-oxazepan-4-yl)aniline?
The canonical SMILES for 5-chloro-2-(1,4-oxazepan-4-yl)aniline is Nc1cc(Cl)ccc1N1CCCOCC1.
What is the InChIKey of 5-chloro-2-(1,4-oxazepan-4-yl)aniline?
The InChIKey is YAWJLNPXVYZKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O/c12-9-2-3-11(10(13)8-9)14-4-1-6-15-7-5-14/h2-3,8H,1,4-7,13H2.
What are the key properties of 5-chloro-2-(1,4-oxazepan-4-yl)aniline?
5-chloro-2-(1,4-oxazepan-4-yl)aniline has a molecular weight of 226.71 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1,4-oxazepan-4-yl)aniline is sourced from PubChem (CID 62987959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).