1-(2-chloro-5-fluoro-4-methylphenyl)-N'-cyclopropyl-N-methylethane-1,2-diamine

C13H18ClFN2 — CID 116950698

IUPAC1-(2-chloro-5-fluoro-4-methylphenyl)-N'-cyclopropyl-N-methylethane-1,2-diamine
SMILESCNC(CNC1CC1)c1cc(F)c(C)cc1Cl
InChIInChI=1S/C13H18ClFN2/c1-8-5-11(14)10(6-12(8)15)13(16-2)7-17-9-3-4-9/h5-6,9,13,16-17H,3-4,7H2,1-2H3
InChIKeyPKRIGCCTLBYYAS-UHFFFAOYSA-N
MW256.75 g/mol
LogP2.80
Rot. Bonds5

About 1-(2-chloro-5-fluoro-4-methylphenyl)-N'-cyclopropyl-N-methylethane-1,2-diamine

1-(2-chloro-5-fluoro-4-methylphenyl)-N'-cyclopropyl-N-methylethane-1,2-diamine (PubChem CID 116950698) has the molecular formula C13H18ClFN2 and a molecular weight of 256.75 g/mol. Its IUPAC name is 1-(2-chloro-5-fluoro-4-methylphenyl)-N'-cyclopropyl-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(2-chloro-5-fluoro-4-methylphenyl)-N'-cyclopropyl-N-methylethane-1,2-diamine
PubChem CID116950698
Molecular FormulaC13H18ClFN2
Molecular Weight256.75 g/mol
Exact Mass256.11
IUPAC Name1-(2-chloro-5-fluoro-4-methylphenyl)-N'-cyclopropyl-N-methylethane-1,2-diamine
SMILESCNC(CNC1CC1)c1cc(F)c(C)cc1Cl
InChIInChI=1S/C13H18ClFN2/c1-8-5-11(14)10(6-12(8)15)13(16-2)7-17-9-3-4-9/h5-6,9,13,16-17H,3-4,7H2,1-2H3
InChIKeyPKRIGCCTLBYYAS-UHFFFAOYSA-N
XLogP2.80
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N'-cyclopropyl-N-methyl-1-(2,4,6-trimethylphenyl)ethane-1,2-diamine
CID 116950599
N'-cyclopropyl-N-methyl-1-(2,3,4-trimethylphenyl)ethane-1,2-diamine
CID 116950683
1-(2-chloro-4-fluoro-5-methylphenyl)-N-methyl-2-(oxolan-2-yl)ethanamine
CID 81045054
1-(2-chloro-4-fluoro-5-methylphenyl)-1-cyclobutyl-N-methylmethanamine
CID 81045832
1-(2-chloro-4-fluoro-5-methylphenyl)-1-cyclopropyl-N-methylmethanamine
CID 81045986
1-(2-chloro-4-fluoro-5-methylphenyl)-2-(1-methoxycyclobutyl)-N-methylethanamine
CID 103556454
N-[1-(2-chloro-4-fluoro-5-methylphenyl)-2-cyclopropylethyl]propan-1-amine
CID 81045921
N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperidin-4-amine
CID 115118414
1-(2-chloro-4-fluoro-5-methylphenyl)-2-cyclopentyl-N-ethylethanamine
CID 81045290
2-chloro-5-fluoro-N,4-dimethyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 117045024
1-[(2-chloro-5-fluoro-4-methylphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile
CID 116958109
N-[5-(2-chloro-4-fluoro-5-methylphenyl)pentyl]cyclopropanamine
CID 81050602

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluoro-4-methylphenyl)-N'-cyclopropyl-N-methylethane-1,2-diamine?
The IUPAC name of 1-(2-chloro-5-fluoro-4-methylphenyl)-N'-cyclopropyl-N-methylethane-1,2-diamine (CID 116950698) is 1-(2-chloro-5-fluoro-4-methylphenyl)-N'-cyclopropyl-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(2-chloro-5-fluoro-4-methylphenyl)-N'-cyclopropyl-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(2-chloro-5-fluoro-4-methylphenyl)-N'-cyclopropyl-N-methylethane-1,2-diamine is CNC(CNC1CC1)c1cc(F)c(C)cc1Cl.
What is the InChIKey of 1-(2-chloro-5-fluoro-4-methylphenyl)-N'-cyclopropyl-N-methylethane-1,2-diamine?
The InChIKey is PKRIGCCTLBYYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2/c1-8-5-11(14)10(6-12(8)15)13(16-2)7-17-9-3-4-9/h5-6,9,13,16-17H,3-4,7H2,1-2H3.
What are the key properties of 1-(2-chloro-5-fluoro-4-methylphenyl)-N'-cyclopropyl-N-methylethane-1,2-diamine?
1-(2-chloro-5-fluoro-4-methylphenyl)-N'-cyclopropyl-N-methylethane-1,2-diamine has a molecular weight of 256.75 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluoro-4-methylphenyl)-N'-cyclopropyl-N-methylethane-1,2-diamine is sourced from PubChem (CID 116950698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).