N-[(2-bromo-4-nitrophenyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine

C13H18BrN3O2 — CID 116652387

IUPACN-[(2-bromo-4-nitrophenyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine
SMILESCN(Cc1ccc([N+](=O)[O-])cc1Br)C(CN)C1CC1
InChIInChI=1S/C13H18BrN3O2/c1-16(13(7-15)9-2-3-9)8-10-4-5-11(17(18)19)6-12(10)14/h4-6,9,13H,2-3,7-8,15H2,1H3
InChIKeyOBWQLAXJHDHLJT-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.53
Rot. Bonds6

About N-[(2-bromo-4-nitrophenyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine

N-[(2-bromo-4-nitrophenyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine (PubChem CID 116652387) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is N-[(2-bromo-4-nitrophenyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(2-bromo-4-nitrophenyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine
PubChem CID116652387
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC NameN-[(2-bromo-4-nitrophenyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine
SMILESCN(Cc1ccc([N+](=O)[O-])cc1Br)C(CN)C1CC1
InChIInChI=1S/C13H18BrN3O2/c1-16(13(7-15)9-2-3-9)8-10-4-5-11(17(18)19)6-12(10)14/h4-6,9,13H,2-3,7-8,15H2,1H3
InChIKeyOBWQLAXJHDHLJT-UHFFFAOYSA-N
XLogP2.53
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.53
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

4-[[(2-amino-1-cyclopropylethyl)-methylamino]methyl]-3-nitrobenzamide
CID 116653007
1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]-N-methylethane-1,2-diamine
CID 116652776
N-(3-bromo-5-nitro-2-pyridinyl)-1-cyclopropyl-N-methylethane-1,2-diamine
CID 116653369
1-cyclopropyl-N-methyl-N-[1-(4-nitrophenyl)ethyl]ethane-1,2-diamine
CID 116651231
1-cyclopropyl-N-methyl-N-(3-methyl-5-nitrophenyl)ethane-1,2-diamine
CID 116653317
3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid
CID 60986663
N-(2-amino-1-cyclopropylethyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 116651849
(2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039906
(2R)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039432
1-cyclopropyl-N-methyl-N-(6-nitro-1H-benzimidazol-2-yl)ethane-1,2-diamine
CID 116653414
2-bromo-1-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-nitrobenzene
CID 63472821
N-[(5-bromo-3-pyridinyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine
CID 116651487

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine?
The IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine (CID 116652387) is N-[(2-bromo-4-nitrophenyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine.
What is the SMILES notation for N-[(2-bromo-4-nitrophenyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine?
The canonical SMILES for N-[(2-bromo-4-nitrophenyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine is CN(Cc1ccc([N+](=O)[O-])cc1Br)C(CN)C1CC1.
What is the InChIKey of N-[(2-bromo-4-nitrophenyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine?
The InChIKey is OBWQLAXJHDHLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-16(13(7-15)9-2-3-9)8-10-4-5-11(17(18)19)6-12(10)14/h4-6,9,13H,2-3,7-8,15H2,1H3.
What are the key properties of N-[(2-bromo-4-nitrophenyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine?
N-[(2-bromo-4-nitrophenyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine has a molecular weight of 328.21 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-nitrophenyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine is sourced from PubChem (CID 116652387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).