N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline

C16H18N2O2 — CID 43717983

IUPACN-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline
SMILESCc1ccc(C(C)Nc2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C16H18N2O2/c1-11-7-8-14(9-12(11)2)13(3)17-15-5-4-6-16(10-15)18(19)20/h4-10,13,17H,1-3H3
InChIKeyBKIWSYLNLXQARE-UHFFFAOYSA-N
MW270.33 g/mol
LogP4.38
Rot. Bonds4

About N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline

N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline (PubChem CID 43717983) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline
PubChem CID43717983
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC NameN-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline
SMILESCc1ccc(C(C)Nc2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C16H18N2O2/c1-11-7-8-14(9-12(11)2)13(3)17-15-5-4-6-16(10-15)18(19)20/h4-10,13,17H,1-3H3
InChIKeyBKIWSYLNLXQARE-UHFFFAOYSA-N
XLogP4.38
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 54.38
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

3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081035
N-[1-(4-methylphenyl)ethyl]-3-nitroaniline
CID 43718027
3-iodo-4-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226906
N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline
CID 63455070
4-bromo-3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107572088
2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-nitroaniline
CID 43686195
3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43080349
3-[1-(3-nitrophenyl)ethylamino]benzonitrile
CID 43180652
N-[1-(4-nitrophenyl)ethyl]-3-propan-2-ylaniline
CID 43297372
N-[3-[1-(3,4-dimethylphenyl)ethylamino]phenyl]acetamide
CID 43193756
N-[1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitroaniline
CID 43719641
(R)-(3,4-dimethylphenyl)-(3-nitrophenyl)methanol
CID 100803950

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline?
The IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline (CID 43717983) is N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline is Cc1ccc(C(C)Nc2cccc([N+](=O)[O-])c2)cc1C.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline?
The InChIKey is BKIWSYLNLXQARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11-7-8-14(9-12(11)2)13(3)17-15-5-4-6-16(10-15)18(19)20/h4-10,13,17H,1-3H3.
What are the key properties of N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline?
N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline has a molecular weight of 270.33 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline is sourced from PubChem (CID 43717983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).