N-[[2-(aminomethyl)phenyl]methyl]-4-methyl-3-nitroaniline

C15H17N3O2 — CID 62950655

IUPACN-[[2-(aminomethyl)phenyl]methyl]-4-methyl-3-nitroaniline
SMILESCc1ccc(NCc2ccccc2CN)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O2/c1-11-6-7-14(8-15(11)18(19)20)17-10-13-5-3-2-4-12(13)9-16/h2-8,17H,9-10,16H2,1H3
InChIKeyJRMQIFMORDLKSO-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.97
Rot. Bonds5

About N-[[2-(aminomethyl)phenyl]methyl]-4-methyl-3-nitroaniline

N-[[2-(aminomethyl)phenyl]methyl]-4-methyl-3-nitroaniline (PubChem CID 62950655) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is N-[[2-(aminomethyl)phenyl]methyl]-4-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-[[2-(aminomethyl)phenyl]methyl]-4-methyl-3-nitroaniline
PubChem CID62950655
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC NameN-[[2-(aminomethyl)phenyl]methyl]-4-methyl-3-nitroaniline
SMILESCc1ccc(NCc2ccccc2CN)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O2/c1-11-6-7-14(8-15(11)18(19)20)17-10-13-5-3-2-4-12(13)9-16/h2-8,17H,9-10,16H2,1H3
InChIKeyJRMQIFMORDLKSO-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-[(2-aminophenyl)methyl]-4-methyl-3-nitroaniline
CID 66387666
N-[(2-bromophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425307
2-methyl-6-[(4-methyl-3-nitroanilino)methyl]phenol
CID 115951290
N-[[2-(aminomethyl)phenyl]methyl]-5-methyl-4-nitropyridin-2-amine
CID 83271433
N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-3-nitroaniline
CID 43718277
N-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-3-nitroaniline
CID 62912632
4-[(4-methyl-3-nitroanilino)methyl]-1H-pyrazol-5-amine
CID 79530019
N-[[2-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 62950463
4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 78883010
1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine
CID 63251626
3-bromo-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 82864865
4-methyl-N-(2-methyl-2-phenylpropyl)-3-nitroaniline
CID 63540997

Frequently Asked Questions

What is the IUPAC name of N-[[2-(aminomethyl)phenyl]methyl]-4-methyl-3-nitroaniline?
The IUPAC name of N-[[2-(aminomethyl)phenyl]methyl]-4-methyl-3-nitroaniline (CID 62950655) is N-[[2-(aminomethyl)phenyl]methyl]-4-methyl-3-nitroaniline.
What is the SMILES notation for N-[[2-(aminomethyl)phenyl]methyl]-4-methyl-3-nitroaniline?
The canonical SMILES for N-[[2-(aminomethyl)phenyl]methyl]-4-methyl-3-nitroaniline is Cc1ccc(NCc2ccccc2CN)cc1[N+](=O)[O-].
What is the InChIKey of N-[[2-(aminomethyl)phenyl]methyl]-4-methyl-3-nitroaniline?
The InChIKey is JRMQIFMORDLKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-11-6-7-14(8-15(11)18(19)20)17-10-13-5-3-2-4-12(13)9-16/h2-8,17H,9-10,16H2,1H3.
What are the key properties of N-[[2-(aminomethyl)phenyl]methyl]-4-methyl-3-nitroaniline?
N-[[2-(aminomethyl)phenyl]methyl]-4-methyl-3-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-[[2-(aminomethyl)phenyl]methyl]-4-methyl-3-nitroaniline is sourced from PubChem (CID 62950655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).