N-[1-(4-chlorophenyl)propyl]-4-methyl-3-nitroaniline

C16H17ClN2O2 — CID 43718385

IUPACN-[1-(4-chlorophenyl)propyl]-4-methyl-3-nitroaniline
SMILESCCC(Nc1ccc(C)c([N+](=O)[O-])c1)c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O2/c1-3-15(12-5-7-13(17)8-6-12)18-14-9-4-11(2)16(10-14)19(20)21/h4-10,15,18H,3H2,1-2H3
InChIKeyOUHKYRDXIBZOGD-UHFFFAOYSA-N
MW304.78 g/mol
LogP5.12
Rot. Bonds5

About N-[1-(4-chlorophenyl)propyl]-4-methyl-3-nitroaniline

N-[1-(4-chlorophenyl)propyl]-4-methyl-3-nitroaniline (PubChem CID 43718385) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)propyl]-4-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)propyl]-4-methyl-3-nitroaniline
PubChem CID43718385
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC NameN-[1-(4-chlorophenyl)propyl]-4-methyl-3-nitroaniline
SMILESCCC(Nc1ccc(C)c([N+](=O)[O-])c1)c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O2/c1-3-15(12-5-7-13(17)8-6-12)18-14-9-4-11(2)16(10-14)19(20)21/h4-10,15,18H,3H2,1-2H3
InChIKeyOUHKYRDXIBZOGD-UHFFFAOYSA-N
XLogP5.12
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.78
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-methyl-N-[1-(4-methylphenyl)propyl]-4-nitroaniline
CID 63455234
N-[1-(3-fluorophenyl)propyl]-4-methyl-3-nitroaniline
CID 114871280
4-chloro-3-nitro-N-(1-phenylpropyl)aniline
CID 43719522
N-[1-(4-chlorophenyl)propyl]-2-methyl-3-nitroaniline
CID 43719693
3-chloro-N-[1-(4-chlorophenyl)propyl]-4-fluoroaniline
CID 43119213
N-[1-(4-bromophenyl)propyl]-4-chloro-2-nitroaniline
CID 43218013
4-[1-(4-chloro-2-nitroanilino)propyl]phenol
CID 43686336
3-bromo-N-[1-(3-chlorophenyl)propyl]-4-nitroaniline
CID 82863384
N-[1-(3-bromophenyl)propyl]-3-chloro-4-nitroaniline
CID 82865451
1-N,1-N-dimethyl-2-N-(4-methyl-3-nitrophenyl)propane-1,2-diamine
CID 82937547
N-but-3-yn-2-yl-4-methyl-3-nitroaniline
CID 114418119
N-[1-(4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 43425323

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)propyl]-4-methyl-3-nitroaniline?
The IUPAC name of N-[1-(4-chlorophenyl)propyl]-4-methyl-3-nitroaniline (CID 43718385) is N-[1-(4-chlorophenyl)propyl]-4-methyl-3-nitroaniline.
What is the SMILES notation for N-[1-(4-chlorophenyl)propyl]-4-methyl-3-nitroaniline?
The canonical SMILES for N-[1-(4-chlorophenyl)propyl]-4-methyl-3-nitroaniline is CCC(Nc1ccc(C)c([N+](=O)[O-])c1)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)propyl]-4-methyl-3-nitroaniline?
The InChIKey is OUHKYRDXIBZOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-3-15(12-5-7-13(17)8-6-12)18-14-9-4-11(2)16(10-14)19(20)21/h4-10,15,18H,3H2,1-2H3.
What are the key properties of N-[1-(4-chlorophenyl)propyl]-4-methyl-3-nitroaniline?
N-[1-(4-chlorophenyl)propyl]-4-methyl-3-nitroaniline has a molecular weight of 304.78 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)propyl]-4-methyl-3-nitroaniline is sourced from PubChem (CID 43718385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).