N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine

C13H18ClFN2 — CID 62975741

IUPACN-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine
SMILESCN(CCNCc1ccc(Cl)c(F)c1)C1CC1
InChIInChI=1S/C13H18ClFN2/c1-17(11-3-4-11)7-6-16-9-10-2-5-12(14)13(15)8-10/h2,5,8,11,16H,3-4,6-7,9H2,1H3
InChIKeyIMXPMDVARLTFGY-UHFFFAOYSA-N
MW256.75 g/mol
LogP2.66
Rot. Bonds6

About N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine

N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine (PubChem CID 62975741) has the molecular formula C13H18ClFN2 and a molecular weight of 256.75 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine
PubChem CID62975741
Molecular FormulaC13H18ClFN2
Molecular Weight256.75 g/mol
Exact Mass256.11
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine
SMILESCN(CCNCc1ccc(Cl)c(F)c1)C1CC1
InChIInChI=1S/C13H18ClFN2/c1-17(11-3-4-11)7-6-16-9-10-2-5-12(14)13(15)8-10/h2,5,8,11,16H,3-4,6-7,9H2,1H3
InChIKeyIMXPMDVARLTFGY-UHFFFAOYSA-N
XLogP2.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
CID 114024463
N-[(4-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 63980598
N-[(4-chloro-3-fluorophenyl)methyl]-1-cyclohexylmethanamine
CID 63423058
N-[(4-chloro-3-fluorophenyl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107411830
3-butoxy-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine
CID 115595668
N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 5222337
4-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]-2-fluorophenol
CID 107918553
N-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588223
N-[(4-bromo-3-methylphenyl)methyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine
CID 66472639
N-[(4-chloro-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 113362843
N'-cyclopropyl-N'-methyl-N-(1H-pyrrol-3-ylmethyl)ethane-1,2-diamine
CID 66408114
N'-cyclopentyl-N-[[4-(dimethylamino)phenyl]methyl]-N'-methylethane-1,2-diamine
CID 63314701

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine (CID 62975741) is N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine is CN(CCNCc1ccc(Cl)c(F)c1)C1CC1.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine?
The InChIKey is IMXPMDVARLTFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2/c1-17(11-3-4-11)7-6-16-9-10-2-5-12(14)13(15)8-10/h2,5,8,11,16H,3-4,6-7,9H2,1H3.
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine?
N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine has a molecular weight of 256.75 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine is sourced from PubChem (CID 62975741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).