N'-cyclopropyl-N'-methyl-N-[(3-nitrophenyl)methyl]ethane-1,2-diamine

C13H19N3O2 — CID 62976814

IUPACN'-cyclopropyl-N'-methyl-N-[(3-nitrophenyl)methyl]ethane-1,2-diamine
SMILESCN(CCNCc1cccc([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C13H19N3O2/c1-15(12-5-6-12)8-7-14-10-11-3-2-4-13(9-11)16(17)18/h2-4,9,12,14H,5-8,10H2,1H3
InChIKeyNLEKDRFSRQJGLG-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.78
Rot. Bonds7

About N'-cyclopropyl-N'-methyl-N-[(3-nitrophenyl)methyl]ethane-1,2-diamine

N'-cyclopropyl-N'-methyl-N-[(3-nitrophenyl)methyl]ethane-1,2-diamine (PubChem CID 62976814) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N'-cyclopropyl-N'-methyl-N-[(3-nitrophenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-cyclopropyl-N'-methyl-N-[(3-nitrophenyl)methyl]ethane-1,2-diamine
PubChem CID62976814
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN'-cyclopropyl-N'-methyl-N-[(3-nitrophenyl)methyl]ethane-1,2-diamine
SMILESCN(CCNCc1cccc([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C13H19N3O2/c1-15(12-5-6-12)8-7-14-10-11-3-2-4-13(9-11)16(17)18/h2-4,9,12,14H,5-8,10H2,1H3
InChIKeyNLEKDRFSRQJGLG-UHFFFAOYSA-N
XLogP1.78
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
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

2-cyclopentyl-N-[(3-nitrophenyl)methyl]ethanamine
CID 60732590
N,N-dimethyl-2-[(3-nitrophenyl)methylamino]ethanesulfonamide
CID 106335309
1-cyclopropyl-1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]urea
CID 110908553
N-[(3-nitrophenyl)methyl]pent-3-yn-1-amine
CID 104806773
3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 65092733
N'-[(3-nitrophenyl)methyl]butane-1,4-diamine
CID 60893430
N-[(3-nitrophenyl)methyl]pent-4-yn-1-amine
CID 115656507
3-methylsulfanyl-N-[(3-nitrophenyl)methyl]butan-1-amine
CID 115604358
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
N-[(3-nitrophenyl)methyl]hex-5-yn-1-amine
CID 75379599
2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 2063812
2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methyl]ethanamine
CID 51244377

Frequently Asked Questions

What is the IUPAC name of N'-cyclopropyl-N'-methyl-N-[(3-nitrophenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-cyclopropyl-N'-methyl-N-[(3-nitrophenyl)methyl]ethane-1,2-diamine (CID 62976814) is N'-cyclopropyl-N'-methyl-N-[(3-nitrophenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-cyclopropyl-N'-methyl-N-[(3-nitrophenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-cyclopropyl-N'-methyl-N-[(3-nitrophenyl)methyl]ethane-1,2-diamine is CN(CCNCc1cccc([N+](=O)[O-])c1)C1CC1.
What is the InChIKey of N'-cyclopropyl-N'-methyl-N-[(3-nitrophenyl)methyl]ethane-1,2-diamine?
The InChIKey is NLEKDRFSRQJGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-15(12-5-6-12)8-7-14-10-11-3-2-4-13(9-11)16(17)18/h2-4,9,12,14H,5-8,10H2,1H3.
What are the key properties of N'-cyclopropyl-N'-methyl-N-[(3-nitrophenyl)methyl]ethane-1,2-diamine?
N'-cyclopropyl-N'-methyl-N-[(3-nitrophenyl)methyl]ethane-1,2-diamine has a molecular weight of 249.31 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclopropyl-N'-methyl-N-[(3-nitrophenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 62976814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).