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

C16H19N3O2 — CID 62502846

IUPACN-[[4-(2-aminoethyl)phenyl]methyl]-4-methyl-2-nitroaniline
SMILESCc1ccc(NCc2ccc(CCN)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O2/c1-12-2-7-15(16(10-12)19(20)21)18-11-14-5-3-13(4-6-14)8-9-17/h2-7,10,18H,8-9,11,17H2,1H3
InChIKeyJNGCTQDMWZXGHM-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.02
Rot. Bonds6

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

N-[[4-(2-aminoethyl)phenyl]methyl]-4-methyl-2-nitroaniline (PubChem CID 62502846) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is N-[[4-(2-aminoethyl)phenyl]methyl]-4-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[[4-(2-aminoethyl)phenyl]methyl]-4-methyl-2-nitroaniline
PubChem CID62502846
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC NameN-[[4-(2-aminoethyl)phenyl]methyl]-4-methyl-2-nitroaniline
SMILESCc1ccc(NCc2ccc(CCN)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O2/c1-12-2-7-15(16(10-12)19(20)21)18-11-14-5-3-13(4-6-14)8-9-17/h2-7,10,18H,8-9,11,17H2,1H3
InChIKeyJNGCTQDMWZXGHM-UHFFFAOYSA-N
XLogP3.02
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.02
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-chlorophenyl)methyl]-4-methyl-2-nitroaniline
CID 43349332
N-[[4-(2-aminoethyl)phenyl]methyl]-5-chloro-2-nitroaniline
CID 115471828
4-(aminomethyl)-N-benzyl-2-nitroaniline
CID 96664923
N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
CID 60893804
N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline
CID 116650441
2-[4-(5-methyl-2-nitrophenyl)phenyl]ethanamine
CID 82039501
N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline
CID 43718638
[4-[(5-methyl-2-nitroanilino)methyl]phenyl]methanol
CID 107232360
N-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline
CID 116650434
CID 89060793
CID 89060793
1-N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine
CID 53249324
N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-fluoro-2-nitroaniline
CID 116739576

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoethyl)phenyl]methyl]-4-methyl-2-nitroaniline?
The IUPAC name of N-[[4-(2-aminoethyl)phenyl]methyl]-4-methyl-2-nitroaniline (CID 62502846) is N-[[4-(2-aminoethyl)phenyl]methyl]-4-methyl-2-nitroaniline.
What is the SMILES notation for N-[[4-(2-aminoethyl)phenyl]methyl]-4-methyl-2-nitroaniline?
The canonical SMILES for N-[[4-(2-aminoethyl)phenyl]methyl]-4-methyl-2-nitroaniline is Cc1ccc(NCc2ccc(CCN)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[[4-(2-aminoethyl)phenyl]methyl]-4-methyl-2-nitroaniline?
The InChIKey is JNGCTQDMWZXGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-12-2-7-15(16(10-12)19(20)21)18-11-14-5-3-13(4-6-14)8-9-17/h2-7,10,18H,8-9,11,17H2,1H3.
What are the key properties of N-[[4-(2-aminoethyl)phenyl]methyl]-4-methyl-2-nitroaniline?
N-[[4-(2-aminoethyl)phenyl]methyl]-4-methyl-2-nitroaniline has a molecular weight of 285.35 g/mol, XLogP of 3.02, 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]-4-methyl-2-nitroaniline is sourced from PubChem (CID 62502846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).