1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-4-nitrobenzene-1,3-diamine

C15H16ClN3O2 — CID 106751680

IUPAC1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
SMILESCC(c1ccc(Cl)cc1)N(C)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C15H16ClN3O2/c1-10(11-3-5-12(16)6-4-11)18(2)13-7-8-15(19(20)21)14(17)9-13/h3-10H,17H2,1-2H3
InChIKeyYLKXKYUJKLKKBY-UHFFFAOYSA-N
MW305.77 g/mol
LogP4.03
Rot. Bonds4

About 1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-4-nitrobenzene-1,3-diamine

1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-4-nitrobenzene-1,3-diamine (PubChem CID 106751680) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is 1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
PubChem CID106751680
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Name1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
SMILESCC(c1ccc(Cl)cc1)N(C)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C15H16ClN3O2/c1-10(11-3-5-12(16)6-4-11)18(2)13-7-8-15(19(20)21)14(17)9-13/h3-10H,17H2,1-2H3
InChIKeyYLKXKYUJKLKKBY-UHFFFAOYSA-N
XLogP4.03
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-N-methyl-4-nitroanilino)propan-2-ol
CID 106751642
5-bromo-N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine
CID 62980506
4-nitro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine
CID 106751342
2-nitro-5-(4-propan-2-ylphenoxy)aniline
CID 106751963
N-[1-(4-chlorophenyl)ethyl]-N,4-dimethylaniline
CID 121403567
1-N-[(3-chlorophenyl)methyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
CID 106751500
1-N-(3,5-dimethylphenyl)-1-N-methyl-4-nitrobenzene-1,3-diamine
CID 106751569
4-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]-N,3-dimethylaniline
CID 62979024
4-[1-(4-chlorophenyl)ethyl-methylamino]-2-methylbenzaldehyde
CID 63535809
4-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]-3-fluoro-N-methylaniline
CID 115366851
(1R)-1-[4-[1-(4-chlorophenyl)ethyl-methylamino]phenyl]ethanol
CID 78941055
3-N-[1-(4-chlorophenyl)ethyl]-5-fluoro-3-N-methylbenzene-1,3-diamine
CID 55140660

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-4-nitrobenzene-1,3-diamine (CID 106751680) is 1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-4-nitrobenzene-1,3-diamine is CC(c1ccc(Cl)cc1)N(C)c1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-4-nitrobenzene-1,3-diamine?
The InChIKey is YLKXKYUJKLKKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-10(11-3-5-12(16)6-4-11)18(2)13-7-8-15(19(20)21)14(17)9-13/h3-10H,17H2,1-2H3.
What are the key properties of 1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-4-nitrobenzene-1,3-diamine?
1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-4-nitrobenzene-1,3-diamine has a molecular weight of 305.77 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106751680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).