N'-methyl-N-[1-(3-nitrophenyl)propyl]-N'-propan-2-ylethane-1,2-diamine

C15H25N3O2 — CID 62635214

IUPACN'-methyl-N-[1-(3-nitrophenyl)propyl]-N'-propan-2-ylethane-1,2-diamine
SMILESCCC(NCCN(C)C(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H25N3O2/c1-5-15(16-9-10-17(4)12(2)3)13-7-6-8-14(11-13)18(19)20/h6-8,11-12,15-16H,5,9-10H2,1-4H3
InChIKeyUIKUEHFDJMDSAY-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.98
Rot. Bonds8

About N'-methyl-N-[1-(3-nitrophenyl)propyl]-N'-propan-2-ylethane-1,2-diamine

N'-methyl-N-[1-(3-nitrophenyl)propyl]-N'-propan-2-ylethane-1,2-diamine (PubChem CID 62635214) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is N'-methyl-N-[1-(3-nitrophenyl)propyl]-N'-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-methyl-N-[1-(3-nitrophenyl)propyl]-N'-propan-2-ylethane-1,2-diamine
PubChem CID62635214
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC NameN'-methyl-N-[1-(3-nitrophenyl)propyl]-N'-propan-2-ylethane-1,2-diamine
SMILESCCC(NCCN(C)C(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H25N3O2/c1-5-15(16-9-10-17(4)12(2)3)13-7-6-8-14(11-13)18(19)20/h6-8,11-12,15-16H,5,9-10H2,1-4H3
InChIKeyUIKUEHFDJMDSAY-UHFFFAOYSA-N
XLogP2.98
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.98
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'}

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Related Compounds

N'-ethyl-N'-methyl-N-[1-(3-nitrophenyl)propyl]ethane-1,2-diamine
CID 62635178
1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)propan-1-amine
CID 115902068
2-N,2-N,3-trimethyl-1-N-[1-(3-nitrophenyl)propyl]butane-1,2-diamine
CID 43246265
N'-methyl-N-[1-(3-nitrophenyl)ethyl]-N'-propan-2-ylpropane-1,3-diamine
CID 103716757
5-[1-(3-nitrophenyl)propylamino]pentan-2-ol
CID 107270181
1-[1-(3-nitrophenyl)propylamino]pentan-3-ol
CID 115729189
N-(2-methylpropoxy)-1-(3-nitrophenyl)propan-1-amine
CID 82709613
N-(2-but-3-enoxyethyl)-1-(3-nitrophenyl)propan-1-amine
CID 103905065
N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)propan-1-amine
CID 103902179
4-methyl-1-[1-(3-nitrophenyl)propylamino]pentan-2-ol
CID 103779754
1-(3-nitrophenyl)-N-(2-pyridin-2-ylethyl)propan-1-amine
CID 43246213
N'-methyl-N-[1-(4-nitrophenyl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 62635051

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[1-(3-nitrophenyl)propyl]-N'-propan-2-ylethane-1,2-diamine?
The IUPAC name of N'-methyl-N-[1-(3-nitrophenyl)propyl]-N'-propan-2-ylethane-1,2-diamine (CID 62635214) is N'-methyl-N-[1-(3-nitrophenyl)propyl]-N'-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N'-methyl-N-[1-(3-nitrophenyl)propyl]-N'-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N'-methyl-N-[1-(3-nitrophenyl)propyl]-N'-propan-2-ylethane-1,2-diamine is CCC(NCCN(C)C(C)C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N'-methyl-N-[1-(3-nitrophenyl)propyl]-N'-propan-2-ylethane-1,2-diamine?
The InChIKey is UIKUEHFDJMDSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-5-15(16-9-10-17(4)12(2)3)13-7-6-8-14(11-13)18(19)20/h6-8,11-12,15-16H,5,9-10H2,1-4H3.
What are the key properties of N'-methyl-N-[1-(3-nitrophenyl)propyl]-N'-propan-2-ylethane-1,2-diamine?
N'-methyl-N-[1-(3-nitrophenyl)propyl]-N'-propan-2-ylethane-1,2-diamine has a molecular weight of 279.38 g/mol, XLogP of 2.98, 8 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)propyl]-N'-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 62635214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).