N'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine

C12H19N3O2 — CID 62911112

IUPACN'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine
SMILESCCCNCCNc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O2/c1-3-6-13-7-8-14-11-5-4-10(2)12(9-11)15(16)17/h4-5,9,13-14H,3,6-8H2,1-2H3
InChIKeyWDPYASHYSGTCDB-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.31
Rot. Bonds7

About N'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine

N'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine (PubChem CID 62911112) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is N'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine
PubChem CID62911112
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC NameN'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine
SMILESCCCNCCNc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O2/c1-3-6-13-7-8-14-11-5-4-10(2)12(9-11)15(16)17/h4-5,9,13-14H,3,6-8H2,1-2H3
InChIKeyWDPYASHYSGTCDB-UHFFFAOYSA-N
XLogP2.31
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-nitro-N-pent-3-ynylaniline
CID 116644459
1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine
CID 63251626
N-methyl-3-(4-methyl-3-nitroanilino)propanamide
CID 55131710
N-(4-methyl-3-nitrophenyl)propane-1-sulfonamide
CID 60640313
N-[3-(4-methyl-3-nitroanilino)propyl]methanesulfonamide
CID 106337440
2,2-difluoro-N'-(4-methyl-3-nitrophenyl)propane-1,3-diamine
CID 114384276
4-methyl-3-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79362731
3-methyl-4-nitro-N-octylaniline
CID 55191806
N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425317
N-[2-(azepan-1-yl)ethyl]-4-methyl-3-nitroaniline
CID 62910380
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
N-butyl-4-ethyl-3-nitroaniline
CID 43733217

Frequently Asked Questions

What is the IUPAC name of N'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine?
The IUPAC name of N'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine (CID 62911112) is N'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine.
What is the SMILES notation for N'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine?
The canonical SMILES for N'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine is CCCNCCNc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine?
The InChIKey is WDPYASHYSGTCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-3-6-13-7-8-14-11-5-4-10(2)12(9-11)15(16)17/h4-5,9,13-14H,3,6-8H2,1-2H3.
What are the key properties of N'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine?
N'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine has a molecular weight of 237.30 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine is sourced from PubChem (CID 62911112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).