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

C14H15N3O2 — CID 62950463

IUPACN-[[2-(aminomethyl)phenyl]methyl]-2-nitroaniline
SMILESNCc1ccccc1CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O2/c15-9-11-5-1-2-6-12(11)10-16-13-7-3-4-8-14(13)17(18)19/h1-8,16H,9-10,15H2
InChIKeyWEELDLGKUURJFG-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.67
Rot. Bonds5

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

N-[[2-(aminomethyl)phenyl]methyl]-2-nitroaniline (PubChem CID 62950463) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is N-[[2-(aminomethyl)phenyl]methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[[2-(aminomethyl)phenyl]methyl]-2-nitroaniline
PubChem CID62950463
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC NameN-[[2-(aminomethyl)phenyl]methyl]-2-nitroaniline
SMILESNCc1ccccc1CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O2/c15-9-11-5-1-2-6-12(11)10-16-13-7-3-4-8-14(13)17(18)19/h1-8,16H,9-10,15H2
InChIKeyWEELDLGKUURJFG-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

N-[[4-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 81091139
2-ethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28583356
N-[[2-(aminomethyl)phenyl]methyl]-4-methyl-3-nitroaniline
CID 62950655
2-nitro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 43785458
N-[[2-(aminomethyl)phenyl]methyl]-2-nitrobenzamide
CID 62951005
trimethyl-[2-(2-nitroanilino)ethyl]azanium
CID 18993728
N-[[2-(aminomethyl)phenyl]methyl]-5-methyl-4-nitropyridin-2-amine
CID 83271433
N-(1-benzothiophen-3-ylmethyl)-2-nitroaniline
CID 60964365
4-[(2-nitroanilino)methyl]phenol
CID 43425831
2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348870
4-chloro-2-[(2-nitroanilino)methyl]phenol
CID 43718212
N-[(5-bromo-2-fluorophenyl)methyl]-2-nitroaniline
CID 43433452

Frequently Asked Questions

What is the IUPAC name of N-[[2-(aminomethyl)phenyl]methyl]-2-nitroaniline?
The IUPAC name of N-[[2-(aminomethyl)phenyl]methyl]-2-nitroaniline (CID 62950463) is N-[[2-(aminomethyl)phenyl]methyl]-2-nitroaniline.
What is the SMILES notation for N-[[2-(aminomethyl)phenyl]methyl]-2-nitroaniline?
The canonical SMILES for N-[[2-(aminomethyl)phenyl]methyl]-2-nitroaniline is NCc1ccccc1CNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[[2-(aminomethyl)phenyl]methyl]-2-nitroaniline?
The InChIKey is WEELDLGKUURJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c15-9-11-5-1-2-6-12(11)10-16-13-7-3-4-8-14(13)17(18)19/h1-8,16H,9-10,15H2.
What are the key properties of N-[[2-(aminomethyl)phenyl]methyl]-2-nitroaniline?
N-[[2-(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-[[2-(aminomethyl)phenyl]methyl]-2-nitroaniline is sourced from PubChem (CID 62950463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).