N-[[4-(2-aminoethyl)phenyl]methyl]-5-chloro-2-nitroaniline

C15H16ClN3O2 — CID 115471828

IUPACN-[[4-(2-aminoethyl)phenyl]methyl]-5-chloro-2-nitroaniline
SMILESNCCc1ccc(CNc2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H16ClN3O2/c16-13-5-6-15(19(20)21)14(9-13)18-10-12-3-1-11(2-4-12)7-8-17/h1-6,9,18H,7-8,10,17H2
InChIKeyIGERMVHNYIKJCK-UHFFFAOYSA-N
MW305.77 g/mol
LogP3.36
Rot. Bonds6

About N-[[4-(2-aminoethyl)phenyl]methyl]-5-chloro-2-nitroaniline

N-[[4-(2-aminoethyl)phenyl]methyl]-5-chloro-2-nitroaniline (PubChem CID 115471828) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is N-[[4-(2-aminoethyl)phenyl]methyl]-5-chloro-2-nitroaniline.

Molecular Properties

Compound NameN-[[4-(2-aminoethyl)phenyl]methyl]-5-chloro-2-nitroaniline
PubChem CID115471828
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC NameN-[[4-(2-aminoethyl)phenyl]methyl]-5-chloro-2-nitroaniline
SMILESNCCc1ccc(CNc2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H16ClN3O2/c16-13-5-6-15(19(20)21)14(9-13)18-10-12-3-1-11(2-4-12)7-8-17/h1-6,9,18H,7-8,10,17H2
InChIKeyIGERMVHNYIKJCK-UHFFFAOYSA-N
XLogP3.36
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 53.36
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-[(5-chloro-2-nitroanilino)methyl]phenol
CID 43685982
N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline
CID 116650441
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline
CID 43686072
5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-2-nitroaniline
CID 106816332
N-[[4-(2-aminoethyl)phenyl]methyl]-4-methyl-2-nitroaniline
CID 62502846
5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-nitroaniline
CID 114841688
N-[(2-aminophenyl)methyl]-5-chloro-2-nitroaniline
CID 66386269
5-chloro-2-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 115469594
3-[(5-chloro-2-nitroanilino)methyl]benzonitrile
CID 43686029
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 115469569
5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-nitroaniline
CID 66414531
5-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-fluoroaniline
CID 115558116

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoethyl)phenyl]methyl]-5-chloro-2-nitroaniline?
The IUPAC name of N-[[4-(2-aminoethyl)phenyl]methyl]-5-chloro-2-nitroaniline (CID 115471828) is N-[[4-(2-aminoethyl)phenyl]methyl]-5-chloro-2-nitroaniline.
What is the SMILES notation for N-[[4-(2-aminoethyl)phenyl]methyl]-5-chloro-2-nitroaniline?
The canonical SMILES for N-[[4-(2-aminoethyl)phenyl]methyl]-5-chloro-2-nitroaniline is NCCc1ccc(CNc2cc(Cl)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[[4-(2-aminoethyl)phenyl]methyl]-5-chloro-2-nitroaniline?
The InChIKey is IGERMVHNYIKJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c16-13-5-6-15(19(20)21)14(9-13)18-10-12-3-1-11(2-4-12)7-8-17/h1-6,9,18H,7-8,10,17H2.
What are the key properties of N-[[4-(2-aminoethyl)phenyl]methyl]-5-chloro-2-nitroaniline?
N-[[4-(2-aminoethyl)phenyl]methyl]-5-chloro-2-nitroaniline has a molecular weight of 305.77 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-aminoethyl)phenyl]methyl]-5-chloro-2-nitroaniline is sourced from PubChem (CID 115471828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).