N-[[4-(aminomethyl)phenyl]methyl]-2-methyl-4-nitroaniline

C15H17N3O2 — CID 81089838

IUPACN-[[4-(aminomethyl)phenyl]methyl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NCc1ccc(CN)cc1
InChIInChI=1S/C15H17N3O2/c1-11-8-14(18(19)20)6-7-15(11)17-10-13-4-2-12(9-16)3-5-13/h2-8,17H,9-10,16H2,1H3
InChIKeyVPUSVBYMRWDRGH-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.97
Rot. Bonds5

About N-[[4-(aminomethyl)phenyl]methyl]-2-methyl-4-nitroaniline

N-[[4-(aminomethyl)phenyl]methyl]-2-methyl-4-nitroaniline (PubChem CID 81089838) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-2-methyl-4-nitroaniline
PubChem CID81089838
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NCc1ccc(CN)cc1
InChIInChI=1S/C15H17N3O2/c1-11-8-14(18(19)20)6-7-15(11)17-10-13-4-2-12(9-16)3-5-13/h2-8,17H,9-10,16H2,1H3
InChIKeyVPUSVBYMRWDRGH-UHFFFAOYSA-N
XLogP2.97
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline
CID 2850055
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
2-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-nitroaniline
CID 2850630
N-[(3,5-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 60789804
N-[(3-chlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 43425365
3-[(2-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893708
2-methyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 71894202
2,5-dimethyl-N-[(4-nitrophenyl)methyl]aniline
CID 1133059
2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline
CID 43790274
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237
3-methyl-5-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 62475677
2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43686171

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-methyl-4-nitroaniline?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-methyl-4-nitroaniline (CID 81089838) is N-[[4-(aminomethyl)phenyl]methyl]-2-methyl-4-nitroaniline.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-2-methyl-4-nitroaniline?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2-methyl-4-nitroaniline is Cc1cc([N+](=O)[O-])ccc1NCc1ccc(CN)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-2-methyl-4-nitroaniline?
The InChIKey is VPUSVBYMRWDRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-11-8-14(18(19)20)6-7-15(11)17-10-13-4-2-12(9-16)3-5-13/h2-8,17H,9-10,16H2,1H3.
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-2-methyl-4-nitroaniline?
N-[[4-(aminomethyl)phenyl]methyl]-2-methyl-4-nitroaniline has a molecular weight of 271.32 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-2-methyl-4-nitroaniline is sourced from PubChem (CID 81089838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).