N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine

C13H14ClN3O2 — CID 115558178

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine
SMILESCc1ccc(C)n1NCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14ClN3O2/c1-9-3-4-10(2)16(9)15-8-11-5-6-12(14)13(7-11)17(18)19/h3-7,15H,8H2,1-2H3
InChIKeyMTPSCSJNQSGBOD-UHFFFAOYSA-N
MW279.73 g/mol
LogP3.41
Rot. Bonds4

About N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine

N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine (PubChem CID 115558178) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine
PubChem CID115558178
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine
SMILESCc1ccc(C)n1NCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14ClN3O2/c1-9-3-4-10(2)16(9)15-8-11-5-6-12(14)13(7-11)17(18)19/h3-7,15H,8H2,1-2H3
InChIKeyMTPSCSJNQSGBOD-UHFFFAOYSA-N
XLogP3.41
TPSA60.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-3-nitrophenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 115280467
2-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-5-methylaniline
CID 107634704
(1R)-N-[(4-chloro-3-nitrophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 115558198
N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline
CID 115281337
N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline
CID 71710682
N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline
CID 81301563
1-chloro-4-[(4-methylphenyl)methyl]-2-nitrobenzene
CID 59408136
N-[(4-chloro-3-nitrophenyl)methyl]-2,2-dimethylpropanamide
CID 66765017
1-(3-bromophenyl)-N-[(4-chloro-3-nitrophenyl)methyl]methanamine
CID 78916588
1-chloro-4-(methylperoxymethyl)-2-nitrobenzene
CID 89234318
2-[(4-chloro-3-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852557
2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid
CID 82364703

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine (CID 115558178) is N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine is Cc1ccc(C)n1NCc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine?
The InChIKey is MTPSCSJNQSGBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-9-3-4-10(2)16(9)15-8-11-5-6-12(14)13(7-11)17(18)19/h3-7,15H,8H2,1-2H3.
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine?
N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine has a molecular weight of 279.73 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine is sourced from PubChem (CID 115558178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).