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

C14H15N3O2 — CID 81091139

IUPACN-[[4-(aminomethyl)phenyl]methyl]-2-nitroaniline
SMILESNCc1ccc(CNc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H15N3O2/c15-9-11-5-7-12(8-6-11)10-16-13-3-1-2-4-14(13)17(18)19/h1-8,16H,9-10,15H2
InChIKeyXXNDLYOOBBDMGD-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.67
Rot. Bonds5

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

N-[[4-(aminomethyl)phenyl]methyl]-2-nitroaniline (PubChem CID 81091139) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-2-nitroaniline
PubChem CID81091139
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-2-nitroaniline
SMILESNCc1ccc(CNc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H15N3O2/c15-9-11-5-7-12(8-6-11)10-16-13-3-1-2-4-14(13)17(18)19/h1-8,16H,9-10,15H2
InChIKeyXXNDLYOOBBDMGD-UHFFFAOYSA-N
XLogP2.67
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.67
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

4-[(2-nitroanilino)methyl]phenol
CID 43425831
4-(aminomethyl)-N-benzyl-2-nitroaniline
CID 96664923
4-[(2-nitroanilino)methyl]benzonitrile
CID 43718158
N-[[2-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 62950463
N-[(4-cyclopropylphenyl)methyl]-2-nitroaniline
CID 79970017
[3-[(2-nitroanilino)methyl]phenyl]methanol
CID 63312075
N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-fluoro-2-nitroaniline
CID 116739576
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline
CID 33106856
1-N-benzyl-2-nitrobenzene-1,4-diamine
CID 82293642
N-[(3-bromo-4-methoxyphenyl)methyl]-2-nitroaniline
CID 43785461
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline
CID 60750898
N-[[4-(2-aminoethyl)phenyl]methyl]-4-methyl-2-nitroaniline
CID 62502846

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-nitroaniline?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-nitroaniline (CID 81091139) is N-[[4-(aminomethyl)phenyl]methyl]-2-nitroaniline.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-2-nitroaniline?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2-nitroaniline is NCc1ccc(CNc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-2-nitroaniline?
The InChIKey is XXNDLYOOBBDMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c15-9-11-5-7-12(8-6-11)10-16-13-3-1-2-4-14(13)17(18)19/h1-8,16H,9-10,15H2.
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-2-nitroaniline?
N-[[4-(aminomethyl)phenyl]methyl]-2-nitroaniline has a molecular weight of 257.29 g/mol, XLogP of 2.67, 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-nitroaniline is sourced from PubChem (CID 81091139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).