1-cyclopropyl-N-methyl-N-(3-methyl-5-nitrophenyl)ethane-1,2-diamine

C13H19N3O2 — CID 116653317

IUPAC1-cyclopropyl-N-methyl-N-(3-methyl-5-nitrophenyl)ethane-1,2-diamine
SMILESCc1cc(N(C)C(CN)C2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O2/c1-9-5-11(7-12(6-9)16(17)18)15(2)13(8-14)10-3-4-10/h5-7,10,13H,3-4,8,14H2,1-2H3
InChIKeyDDLQLEFLPRKBKN-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.08
Rot. Bonds5

About 1-cyclopropyl-N-methyl-N-(3-methyl-5-nitrophenyl)ethane-1,2-diamine

1-cyclopropyl-N-methyl-N-(3-methyl-5-nitrophenyl)ethane-1,2-diamine (PubChem CID 116653317) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-cyclopropyl-N-methyl-N-(3-methyl-5-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-cyclopropyl-N-methyl-N-(3-methyl-5-nitrophenyl)ethane-1,2-diamine
PubChem CID116653317
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-cyclopropyl-N-methyl-N-(3-methyl-5-nitrophenyl)ethane-1,2-diamine
SMILESCc1cc(N(C)C(CN)C2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O2/c1-9-5-11(7-12(6-9)16(17)18)15(2)13(8-14)10-3-4-10/h5-7,10,13H,3-4,8,14H2,1-2H3
InChIKeyDDLQLEFLPRKBKN-UHFFFAOYSA-N
XLogP2.08
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.08
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

1-cyclopropyl-N-methyl-N-(3-nitro-5-propoxyphenyl)ethane-1,2-diamine
CID 116653510
N-(3-bromo-5-nitro-2-pyridinyl)-1-cyclopropyl-N-methylethane-1,2-diamine
CID 116653369
1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]-N-methylethane-1,2-diamine
CID 116652776
N-[(2-bromo-4-nitrophenyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine
CID 116652387
1-cyclopropyl-N-methyl-N-(6-nitro-1H-benzimidazol-2-yl)ethane-1,2-diamine
CID 116653414
1-cyclopropyl-N-methyl-N-[1-(4-nitrophenyl)ethyl]ethane-1,2-diamine
CID 116651231
1-cyclopropyl-N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 116653213
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-methyl-5-nitroaniline
CID 115981523
1-cyclopropyl-N-(3-methoxy-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 116653231
N-(2-amino-1-cyclopropylethyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 116651849
N-ethyl-3-methyl-5-nitro-N-(piperidin-4-ylmethyl)aniline
CID 115981547
2-[N-(carboxymethyl)-3-methyl-5-nitroanilino]acetic acid
CID 112648632

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-methyl-N-(3-methyl-5-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of 1-cyclopropyl-N-methyl-N-(3-methyl-5-nitrophenyl)ethane-1,2-diamine (CID 116653317) is 1-cyclopropyl-N-methyl-N-(3-methyl-5-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for 1-cyclopropyl-N-methyl-N-(3-methyl-5-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for 1-cyclopropyl-N-methyl-N-(3-methyl-5-nitrophenyl)ethane-1,2-diamine is Cc1cc(N(C)C(CN)C2CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-cyclopropyl-N-methyl-N-(3-methyl-5-nitrophenyl)ethane-1,2-diamine?
The InChIKey is DDLQLEFLPRKBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9-5-11(7-12(6-9)16(17)18)15(2)13(8-14)10-3-4-10/h5-7,10,13H,3-4,8,14H2,1-2H3.
What are the key properties of 1-cyclopropyl-N-methyl-N-(3-methyl-5-nitrophenyl)ethane-1,2-diamine?
1-cyclopropyl-N-methyl-N-(3-methyl-5-nitrophenyl)ethane-1,2-diamine has a molecular weight of 249.31 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-methyl-N-(3-methyl-5-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 116653317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).