1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]-N-methylethane-1,2-diamine

C13H18FN3O2 — CID 116652776

IUPAC1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]-N-methylethane-1,2-diamine
SMILESCN(Cc1cc(F)cc([N+](=O)[O-])c1)C(CN)C1CC1
InChIInChI=1S/C13H18FN3O2/c1-16(13(7-15)10-2-3-10)8-9-4-11(14)6-12(5-9)17(18)19/h4-6,10,13H,2-3,7-8,15H2,1H3
InChIKeyAVVATNKDPAVDFF-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.90
Rot. Bonds6

About 1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]-N-methylethane-1,2-diamine

1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]-N-methylethane-1,2-diamine (PubChem CID 116652776) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]-N-methylethane-1,2-diamine
PubChem CID116652776
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]-N-methylethane-1,2-diamine
SMILESCN(Cc1cc(F)cc([N+](=O)[O-])c1)C(CN)C1CC1
InChIInChI=1S/C13H18FN3O2/c1-16(13(7-15)10-2-3-10)8-9-4-11(14)6-12(5-9)17(18)19/h4-6,10,13H,2-3,7-8,15H2,1H3
InChIKeyAVVATNKDPAVDFF-UHFFFAOYSA-N
XLogP1.90
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.90
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'}

Analyze 1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]-N-methylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(3-fluoro-5-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 112648596
N-[(2-bromo-4-nitrophenyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine
CID 116652387
1-cyclopropyl-N-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 116653377
1-cyclopropyl-N-methyl-N-(3-methyl-5-nitrophenyl)ethane-1,2-diamine
CID 116653317
1-(3-chloro-3-cyclopropylpropyl)-3-fluoro-5-nitrobenzene
CID 112649037
N-[(5-bromo-3-pyridinyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine
CID 116651487
4-[[(2-amino-1-cyclopropylethyl)-methylamino]methyl]-3-nitrobenzamide
CID 116653007
2-[(3-fluoro-5-nitrophenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 113476279
3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropan-1-amine
CID 112649665
1-cyclopropyl-N-methyl-N-[1-(4-nitrophenyl)ethyl]ethane-1,2-diamine
CID 116651231
1-(3-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzene
CID 112649007
1-cyclopropyl-N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 116653213

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]-N-methylethane-1,2-diamine?
The IUPAC name of 1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]-N-methylethane-1,2-diamine (CID 116652776) is 1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]-N-methylethane-1,2-diamine?
The canonical SMILES for 1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]-N-methylethane-1,2-diamine is CN(Cc1cc(F)cc([N+](=O)[O-])c1)C(CN)C1CC1.
What is the InChIKey of 1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]-N-methylethane-1,2-diamine?
The InChIKey is AVVATNKDPAVDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-16(13(7-15)10-2-3-10)8-9-4-11(14)6-12(5-9)17(18)19/h4-6,10,13H,2-3,7-8,15H2,1H3.
What are the key properties of 1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]-N-methylethane-1,2-diamine?
1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]-N-methylethane-1,2-diamine has a molecular weight of 267.30 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 116652776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).