N-[1-(4-chlorophenyl)propyl]-2-methyl-3-nitroaniline

C16H17ClN2O2 — CID 43719693

IUPACN-[1-(4-chlorophenyl)propyl]-2-methyl-3-nitroaniline
SMILESCCC(Nc1cccc([N+](=O)[O-])c1C)c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O2/c1-3-14(12-7-9-13(17)10-8-12)18-15-5-4-6-16(11(15)2)19(20)21/h4-10,14,18H,3H2,1-2H3
InChIKeyOOKGXLMBODJWIA-UHFFFAOYSA-N
MW304.78 g/mol
LogP5.12
Rot. Bonds5

About N-[1-(4-chlorophenyl)propyl]-2-methyl-3-nitroaniline

N-[1-(4-chlorophenyl)propyl]-2-methyl-3-nitroaniline (PubChem CID 43719693) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)propyl]-2-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)propyl]-2-methyl-3-nitroaniline
PubChem CID43719693
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC NameN-[1-(4-chlorophenyl)propyl]-2-methyl-3-nitroaniline
SMILESCCC(Nc1cccc([N+](=O)[O-])c1C)c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O2/c1-3-14(12-7-9-13(17)10-8-12)18-15-5-4-6-16(11(15)2)19(20)21/h4-10,14,18H,3H2,1-2H3
InChIKeyOOKGXLMBODJWIA-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

N-[1-(3-fluorophenyl)propyl]-2-methyl-3-nitroaniline
CID 114871287
N-[1-(4-bromophenyl)propyl]-2-nitroaniline
CID 43218014
N-[1-(4-chlorophenyl)propyl]-4-methyl-3-nitroaniline
CID 43718385
4-[1-(4-chloro-2-nitroanilino)propyl]phenol
CID 43686336
N-[1-(4-bromophenyl)propyl]-4-chloro-2-nitroaniline
CID 43218013
N-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-nitroaniline
CID 43719632
2-[1-(4-chlorophenyl)propylamino]benzonitrile
CID 43080476
3-(4-chlorophenyl)-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid
CID 4259118
3-[1-(4-chlorophenyl)ethylamino]-N-(2-methyl-3-nitrophenyl)propanamide
CID 86917898
N-ethyl-2-methyl-3-nitroaniline
CID 43425875
N-[1-(4-chlorophenyl)propyl]-2-iodoaniline
CID 43124768
N-[1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitroaniline
CID 43719641

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)propyl]-2-methyl-3-nitroaniline?
The IUPAC name of N-[1-(4-chlorophenyl)propyl]-2-methyl-3-nitroaniline (CID 43719693) is N-[1-(4-chlorophenyl)propyl]-2-methyl-3-nitroaniline.
What is the SMILES notation for N-[1-(4-chlorophenyl)propyl]-2-methyl-3-nitroaniline?
The canonical SMILES for N-[1-(4-chlorophenyl)propyl]-2-methyl-3-nitroaniline is CCC(Nc1cccc([N+](=O)[O-])c1C)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)propyl]-2-methyl-3-nitroaniline?
The InChIKey is OOKGXLMBODJWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-3-14(12-7-9-13(17)10-8-12)18-15-5-4-6-16(11(15)2)19(20)21/h4-10,14,18H,3H2,1-2H3.
What are the key properties of N-[1-(4-chlorophenyl)propyl]-2-methyl-3-nitroaniline?
N-[1-(4-chlorophenyl)propyl]-2-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]-2-methyl-3-nitroaniline is sourced from PubChem (CID 43719693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).