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

C11H17N3O2 — CID 60893804

IUPACN'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
SMILESCc1ccc(NCCCCN)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O2/c1-9-4-5-10(11(8-9)14(15)16)13-7-3-2-6-12/h4-5,8,13H,2-3,6-7,12H2,1H3
InChIKeyQQNRQMIRXPTAMH-UHFFFAOYSA-N
MW223.28 g/mol
LogP2.05
Rot. Bonds6

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

N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine (PubChem CID 60893804) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
PubChem CID60893804
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC NameN'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
SMILESCc1ccc(NCCCCN)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O2/c1-9-4-5-10(11(8-9)14(15)16)13-7-3-2-6-12/h4-5,8,13H,2-3,6-7,12H2,1H3
InChIKeyQQNRQMIRXPTAMH-UHFFFAOYSA-N
XLogP2.05
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.05
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'}

Analyze N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(2,4-dinitrophenyl)octane-1,8-diamine
CID 121482468
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
4-(4-aminobutylamino)-3-nitrobenzamide
CID 60894350
4-methyl-2-nitro-N-(3-propan-2-yloxypropyl)aniline
CID 133382011
4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline
CID 63965009
7-amino-N-(4-methyl-2-nitrophenyl)heptanamide
CID 43708379
4-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 54935176
N-(2-ethylsulfonylethyl)-4-methyl-2-nitroaniline
CID 103846631
N-[[4-(2-aminoethyl)phenyl]methyl]-4-methyl-2-nitroaniline
CID 62502846
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287
N-[3-(cyclopropylmethoxy)propyl]-4-methyl-2-nitroaniline
CID 103720881

Frequently Asked Questions

What is the IUPAC name of N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine?
The IUPAC name of N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine (CID 60893804) is N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine.
What is the SMILES notation for N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine?
The canonical SMILES for N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine is Cc1ccc(NCCCCN)c([N+](=O)[O-])c1.
What is the InChIKey of N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine?
The InChIKey is QQNRQMIRXPTAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-9-4-5-10(11(8-9)14(15)16)13-7-3-2-6-12/h4-5,8,13H,2-3,6-7,12H2,1H3.
What are the key properties of N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine?
N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine has a molecular weight of 223.28 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine is sourced from PubChem (CID 60893804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).