1-cyclopropyl-N-methyl-N-[1-(4-nitrophenyl)ethyl]ethane-1,2-diamine

C14H21N3O2 — CID 116651231

IUPAC1-cyclopropyl-N-methyl-N-[1-(4-nitrophenyl)ethyl]ethane-1,2-diamine
SMILESCC(c1ccc([N+](=O)[O-])cc1)N(C)C(CN)C1CC1
InChIInChI=1S/C14H21N3O2/c1-10(16(2)14(9-15)12-3-4-12)11-5-7-13(8-6-11)17(18)19/h5-8,10,12,14H,3-4,9,15H2,1-2H3
InChIKeyOBENEIZQDBTDCL-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.32
Rot. Bonds6

About 1-cyclopropyl-N-methyl-N-[1-(4-nitrophenyl)ethyl]ethane-1,2-diamine

1-cyclopropyl-N-methyl-N-[1-(4-nitrophenyl)ethyl]ethane-1,2-diamine (PubChem CID 116651231) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-cyclopropyl-N-methyl-N-[1-(4-nitrophenyl)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-cyclopropyl-N-methyl-N-[1-(4-nitrophenyl)ethyl]ethane-1,2-diamine
PubChem CID116651231
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name1-cyclopropyl-N-methyl-N-[1-(4-nitrophenyl)ethyl]ethane-1,2-diamine
SMILESCC(c1ccc([N+](=O)[O-])cc1)N(C)C(CN)C1CC1
InChIInChI=1S/C14H21N3O2/c1-10(16(2)14(9-15)12-3-4-12)11-5-7-13(8-6-11)17(18)19/h5-8,10,12,14H,3-4,9,15H2,1-2H3
InChIKeyOBENEIZQDBTDCL-UHFFFAOYSA-N
XLogP2.32
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.32
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-[1-[4-(2-methylpropyl)phenyl]ethyl]ethane-1,2-diamine
CID 116651242
N-(2-amino-1-cyclopropylethyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 116651849
N-[(2-bromo-4-nitrophenyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine
CID 116652387
1-cyclopropyl-N-(3-methoxy-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 116653231
1-cyclopropyl-N-methyl-N-(3-methyl-5-nitrophenyl)ethane-1,2-diamine
CID 116653317
N-(3-bromo-5-nitro-2-pyridinyl)-1-cyclopropyl-N-methylethane-1,2-diamine
CID 116653369
1-cyclopropyl-N-methyl-N-(6-nitro-1H-benzimidazol-2-yl)ethane-1,2-diamine
CID 116653414
N-[1-(5-bromofuran-2-yl)ethyl]-1-cyclopropyl-N-methylethane-1,2-diamine
CID 116651570
1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]-N-methylethane-1,2-diamine
CID 116652776
N-methyl-1-(4-nitrophenyl)-N-(piperidin-2-ylmethyl)ethanamine
CID 106623067
N-(2-amino-1-cyclopropylethyl)-N-methyl-4-propan-2-ylbenzenesulfonamide
CID 116652129
2-(3,5-dimethylpiperidin-1-yl)-2-(4-nitrophenyl)ethanamine
CID 82043412

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-methyl-N-[1-(4-nitrophenyl)ethyl]ethane-1,2-diamine?
The IUPAC name of 1-cyclopropyl-N-methyl-N-[1-(4-nitrophenyl)ethyl]ethane-1,2-diamine (CID 116651231) is 1-cyclopropyl-N-methyl-N-[1-(4-nitrophenyl)ethyl]ethane-1,2-diamine.
What is the SMILES notation for 1-cyclopropyl-N-methyl-N-[1-(4-nitrophenyl)ethyl]ethane-1,2-diamine?
The canonical SMILES for 1-cyclopropyl-N-methyl-N-[1-(4-nitrophenyl)ethyl]ethane-1,2-diamine is CC(c1ccc([N+](=O)[O-])cc1)N(C)C(CN)C1CC1.
What is the InChIKey of 1-cyclopropyl-N-methyl-N-[1-(4-nitrophenyl)ethyl]ethane-1,2-diamine?
The InChIKey is OBENEIZQDBTDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10(16(2)14(9-15)12-3-4-12)11-5-7-13(8-6-11)17(18)19/h5-8,10,12,14H,3-4,9,15H2,1-2H3.
What are the key properties of 1-cyclopropyl-N-methyl-N-[1-(4-nitrophenyl)ethyl]ethane-1,2-diamine?
1-cyclopropyl-N-methyl-N-[1-(4-nitrophenyl)ethyl]ethane-1,2-diamine has a molecular weight of 263.34 g/mol, XLogP of 2.32, 6 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-[1-(4-nitrophenyl)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 116651231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).