4-chloro-1-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine

C14H18ClN3 — CID 115125277

IUPAC4-chloro-1-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine
SMILESCC(C)(CNc1ccc(Cl)cc1N)c1ccc[nH]1
InChIInChI=1S/C14H18ClN3/c1-14(2,13-4-3-7-17-13)9-18-12-6-5-10(15)8-11(12)16/h3-8,17-18H,9,16H2,1-2H3
InChIKeySOONIISJHLMXIC-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.64
Rot. Bonds4

About 4-chloro-1-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine

4-chloro-1-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine (PubChem CID 115125277) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 4-chloro-1-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-1-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine
PubChem CID115125277
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name4-chloro-1-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine
SMILESCC(C)(CNc1ccc(Cl)cc1N)c1ccc[nH]1
InChIInChI=1S/C14H18ClN3/c1-14(2,13-4-3-7-17-13)9-18-12-6-5-10(15)8-11(12)16/h3-8,17-18H,9,16H2,1-2H3
InChIKeySOONIISJHLMXIC-UHFFFAOYSA-N
XLogP3.64
TPSA53.84 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine
CID 115126470
1-N-[2-(2,5-dichlorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine
CID 134320071
3-(2-amino-4-chloroanilino)-2,3-dimethylbutan-2-ol
CID 106183405
1-(2-amino-4-chloroanilino)propan-2-ol
CID 15932693
4-chloro-1-N-(naphthalen-1-ylmethyl)benzene-1,2-diamine
CID 62369100
2-(2-amino-4-chloroanilino)-N-ethylacetamide
CID 43566811
3-(2-amino-4-chloroanilino)propane-1,2-diol
CID 66176123
N-(2-amino-4-chlorophenyl)-3,3-dimethylbutanamide
CID 16781358
5-(2-amino-4-chloroanilino)-2-methylpentan-1-ol
CID 106154375
4-chloro-1-N-[(3,4-dimethylphenyl)methyl]benzene-1,2-diamine
CID 115125234
4-methyl-1-N-[2-methyl-2-(3-methylphenyl)propyl]benzene-1,2-diamine
CID 115125181
4-chloro-1-N-fluorobenzene-1,2-diamine
CID 146389148

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-1-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine (CID 115125277) is 4-chloro-1-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-1-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-1-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine is CC(C)(CNc1ccc(Cl)cc1N)c1ccc[nH]1.
What is the InChIKey of 4-chloro-1-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine?
The InChIKey is SOONIISJHLMXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-14(2,13-4-3-7-17-13)9-18-12-6-5-10(15)8-11(12)16/h3-8,17-18H,9,16H2,1-2H3.
What are the key properties of 4-chloro-1-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine?
4-chloro-1-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine has a molecular weight of 263.77 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine is sourced from PubChem (CID 115125277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).