N-[(4-cyclopropylphenyl)methyl]-2-nitroaniline

C16H16N2O2 — CID 79970017

IUPACN-[(4-cyclopropylphenyl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NCc1ccc(C2CC2)cc1
InChIInChI=1S/C16H16N2O2/c19-18(20)16-4-2-1-3-15(16)17-11-12-5-7-13(8-6-12)14-9-10-14/h1-8,14,17H,9-11H2
InChIKeyXHHVBZISLPJVIY-UHFFFAOYSA-N
MW268.32 g/mol
LogP4.08
Rot. Bonds5

About N-[(4-cyclopropylphenyl)methyl]-2-nitroaniline

N-[(4-cyclopropylphenyl)methyl]-2-nitroaniline (PubChem CID 79970017) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is N-[(4-cyclopropylphenyl)methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[(4-cyclopropylphenyl)methyl]-2-nitroaniline
PubChem CID79970017
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC NameN-[(4-cyclopropylphenyl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NCc1ccc(C2CC2)cc1
InChIInChI=1S/C16H16N2O2/c19-18(20)16-4-2-1-3-15(16)17-11-12-5-7-13(8-6-12)14-9-10-14/h1-8,14,17H,9-11H2
InChIKeyXHHVBZISLPJVIY-UHFFFAOYSA-N
XLogP4.08
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 54.08
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'}

Analyze N-[(4-cyclopropylphenyl)methyl]-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 81091139
4-[(2-nitroanilino)methyl]phenol
CID 43425831
4-[(2-nitroanilino)methyl]benzonitrile
CID 43718158
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline
CID 33106856
3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-nitroaniline
CID 82863062
N-[(4-cyclopropylphenyl)methyl]-2-fluoro-4-nitroaniline
CID 79970234
[3-[(2-nitroanilino)methyl]phenyl]methanol
CID 63312075
2-nitro-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline
CID 12052626
[4-[3-(benzylamino)-4-nitrophenyl]piperidin-1-yl]-phenylmethanone
CID 67183263
N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-nitroaniline
CID 62096511
N-[[2-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 62950463
N-[(3-bromo-4-methoxyphenyl)methyl]-2-nitroaniline
CID 43785461

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropylphenyl)methyl]-2-nitroaniline?
The IUPAC name of N-[(4-cyclopropylphenyl)methyl]-2-nitroaniline (CID 79970017) is N-[(4-cyclopropylphenyl)methyl]-2-nitroaniline.
What is the SMILES notation for N-[(4-cyclopropylphenyl)methyl]-2-nitroaniline?
The canonical SMILES for N-[(4-cyclopropylphenyl)methyl]-2-nitroaniline is O=[N+]([O-])c1ccccc1NCc1ccc(C2CC2)cc1.
What is the InChIKey of N-[(4-cyclopropylphenyl)methyl]-2-nitroaniline?
The InChIKey is XHHVBZISLPJVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c19-18(20)16-4-2-1-3-15(16)17-11-12-5-7-13(8-6-12)14-9-10-14/h1-8,14,17H,9-11H2.
What are the key properties of N-[(4-cyclopropylphenyl)methyl]-2-nitroaniline?
N-[(4-cyclopropylphenyl)methyl]-2-nitroaniline has a molecular weight of 268.32 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopropylphenyl)methyl]-2-nitroaniline is sourced from PubChem (CID 79970017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).