N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine

C12H19N3O2 — CID 81493189

IUPACN'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)CCCN
InChIInChI=1S/C12H19N3O2/c1-10(14(2)8-4-7-13)11-5-3-6-12(9-11)15(16)17/h3,5-6,9-10H,4,7-8,13H2,1-2H3
InChIKeyZLQTYHNDJDHTGO-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.94
Rot. Bonds6

About N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine

N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine (PubChem CID 81493189) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
PubChem CID81493189
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC NameN'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)CCCN
InChIInChI=1S/C12H19N3O2/c1-10(14(2)8-4-7-13)11-5-3-6-12(9-11)15(16)17/h3,5-6,9-10H,4,7-8,13H2,1-2H3
InChIKeyZLQTYHNDJDHTGO-UHFFFAOYSA-N
XLogP1.94
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
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'}

Analyze N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-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

3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
3-(4-fluorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 47522149
(1R)-1-(4-chlorophenyl)-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]ethanol
CID 51672063
N'-methyl-N-[1-(3-nitrophenyl)ethyl]-N'-propan-2-ylpropane-1,3-diamine
CID 103716757
(1S)-N-[(3-methoxyphenyl)methyl]-N-methyl-1-(3-nitrophenyl)ethanamine
CID 27119840
N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)ethanamine
CID 79708382
(1S)-N-methyl-1-(3-nitrophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 95785853
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
CID 65065601
N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 43180684
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
(1S,2R)-1-amino-1-(3-nitrophenyl)propan-2-ol
CID 130639568

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine?
The IUPAC name of N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine (CID 81493189) is N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine.
What is the SMILES notation for N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine?
The canonical SMILES for N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine is CC(c1cccc([N+](=O)[O-])c1)N(C)CCCN.
What is the InChIKey of N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine?
The InChIKey is ZLQTYHNDJDHTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-10(14(2)8-4-7-13)11-5-3-6-12(9-11)15(16)17/h3,5-6,9-10H,4,7-8,13H2,1-2H3.
What are the key properties of N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine?
N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine has a molecular weight of 237.30 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine is sourced from PubChem (CID 81493189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).