4-chloro-2-(4-methyl-1,4-diazepan-1-yl)aniline

C12H18ClN3 — CID 115468464

IUPAC4-chloro-2-(4-methyl-1,4-diazepan-1-yl)aniline
SMILESCN1CCCN(c2cc(Cl)ccc2N)CC1
InChIInChI=1S/C12H18ClN3/c1-15-5-2-6-16(8-7-15)12-9-10(13)3-4-11(12)14/h3-4,9H,2,5-8,14H2,1H3
InChIKeyIIPJHZNKFANHAZ-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.06
Rot. Bonds1

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

4-chloro-2-(4-methyl-1,4-diazepan-1-yl)aniline (PubChem CID 115468464) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is 4-chloro-2-(4-methyl-1,4-diazepan-1-yl)aniline.

Molecular Properties

Compound Name4-chloro-2-(4-methyl-1,4-diazepan-1-yl)aniline
PubChem CID115468464
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name4-chloro-2-(4-methyl-1,4-diazepan-1-yl)aniline
SMILESCN1CCCN(c2cc(Cl)ccc2N)CC1
InChIInChI=1S/C12H18ClN3/c1-15-5-2-6-16(8-7-15)12-9-10(13)3-4-11(12)14/h3-4,9H,2,5-8,14H2,1H3
InChIKeyIIPJHZNKFANHAZ-UHFFFAOYSA-N
XLogP2.06
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.06
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

4-chloro-2-pyrrolidin-1-ylaniline
CID 58812033
2-(azepan-1-yl)-4-chloroaniline
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1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
CID 162442759
1-(3-chlorophenyl)-4-methyl-1,4-diazepane
CID 141138557
N-[[4-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 114847720
4-(2-amino-5-chlorophenyl)-1-methylpiperazin-2-one
CID 115469047
4-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline
CID 115468950
4-chloro-2-(3,3-dimethylazetidin-1-yl)aniline
CID 79688977
(E)-3-[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enoic acid
CID 114858083
1-(5-chloro-2-thiophen-2-ylphenyl)-4-methylpiperazine
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CID 173148061

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-methyl-1,4-diazepan-1-yl)aniline?
The IUPAC name of 4-chloro-2-(4-methyl-1,4-diazepan-1-yl)aniline (CID 115468464) is 4-chloro-2-(4-methyl-1,4-diazepan-1-yl)aniline.
What is the SMILES notation for 4-chloro-2-(4-methyl-1,4-diazepan-1-yl)aniline?
The canonical SMILES for 4-chloro-2-(4-methyl-1,4-diazepan-1-yl)aniline is CN1CCCN(c2cc(Cl)ccc2N)CC1.
What is the InChIKey of 4-chloro-2-(4-methyl-1,4-diazepan-1-yl)aniline?
The InChIKey is IIPJHZNKFANHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-15-5-2-6-16(8-7-15)12-9-10(13)3-4-11(12)14/h3-4,9H,2,5-8,14H2,1H3.
What are the key properties of 4-chloro-2-(4-methyl-1,4-diazepan-1-yl)aniline?
4-chloro-2-(4-methyl-1,4-diazepan-1-yl)aniline has a molecular weight of 239.75 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-methyl-1,4-diazepan-1-yl)aniline is sourced from PubChem (CID 115468464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).