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

C12H17ClN2O — CID 62987436

IUPAC5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)aniline
SMILESCC1CN(c2ccc(Cl)cc2N)CCCO1
InChIInChI=1S/C12H17ClN2O/c1-9-8-15(5-2-6-16-9)12-4-3-10(13)7-11(12)14/h3-4,7,9H,2,5-6,8,14H2,1H3
InChIKeySKQPYWUMWXGUTO-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.54
Rot. Bonds1

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

5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)aniline (PubChem CID 62987436) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)aniline.

Molecular Properties

Compound Name5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)aniline
PubChem CID62987436
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)aniline
SMILESCC1CN(c2ccc(Cl)cc2N)CCCO1
InChIInChI=1S/C12H17ClN2O/c1-9-8-15(5-2-6-16-9)12-4-3-10(13)7-11(12)14/h3-4,7,9H,2,5-6,8,14H2,1H3
InChIKeySKQPYWUMWXGUTO-UHFFFAOYSA-N
XLogP2.54
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(2-methylmorpholin-4-yl)aniline
CID 16772686
4-chloro-2-(2-methylmorpholin-4-yl)aniline
CID 115468437
5-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]aniline
CID 28820003
2-(2-methyl-1,4-oxazepan-4-yl)-5-methylsulfonylaniline
CID 55152193
methyl 3-amino-4-(2-methyl-1,4-oxazepan-4-yl)benzoate
CID 62967652
5-chloro-2-(1,4-oxazepan-4-yl)aniline
CID 62987959
3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide
CID 63088961
N-[[5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]propan-1-amine
CID 114850831
[3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanol
CID 81151147
5-chloro-4-fluoro-2-(2-methylmorpholin-4-yl)aniline
CID 66076593
5-chloro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 55152567
2-methyl-5-(2-methyl-1,4-oxazepan-4-yl)-1,3-benzothiazol-6-amine
CID 62986382

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)aniline?
The IUPAC name of 5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)aniline (CID 62987436) is 5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)aniline.
What is the SMILES notation for 5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)aniline?
The canonical SMILES for 5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)aniline is CC1CN(c2ccc(Cl)cc2N)CCCO1.
What is the InChIKey of 5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)aniline?
The InChIKey is SKQPYWUMWXGUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-9-8-15(5-2-6-16-9)12-4-3-10(13)7-11(12)14/h3-4,7,9H,2,5-6,8,14H2,1H3.
What are the key properties of 5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)aniline?
5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)aniline has a molecular weight of 240.73 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)aniline is sourced from PubChem (CID 62987436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).