N-butyl-1-(3-chloro-5-fluorophenyl)-N-cyclopropylethane-1,2-diamine

C15H22ClFN2 — CID 114453317

IUPACN-butyl-1-(3-chloro-5-fluorophenyl)-N-cyclopropylethane-1,2-diamine
SMILESCCCCN(C1CC1)C(CN)c1cc(F)cc(Cl)c1
InChIInChI=1S/C15H22ClFN2/c1-2-3-6-19(14-4-5-14)15(10-18)11-7-12(16)9-13(17)8-11/h7-9,14-15H,2-6,10,18H2,1H3
InChIKeyXHKSIHSLXCOIHA-UHFFFAOYSA-N
MW284.81 g/mol
LogP3.74
Rot. Bonds7

About N-butyl-1-(3-chloro-5-fluorophenyl)-N-cyclopropylethane-1,2-diamine

N-butyl-1-(3-chloro-5-fluorophenyl)-N-cyclopropylethane-1,2-diamine (PubChem CID 114453317) has the molecular formula C15H22ClFN2 and a molecular weight of 284.81 g/mol. Its IUPAC name is N-butyl-1-(3-chloro-5-fluorophenyl)-N-cyclopropylethane-1,2-diamine.

Molecular Properties

Compound NameN-butyl-1-(3-chloro-5-fluorophenyl)-N-cyclopropylethane-1,2-diamine
PubChem CID114453317
Molecular FormulaC15H22ClFN2
Molecular Weight284.81 g/mol
Exact Mass284.15
IUPAC NameN-butyl-1-(3-chloro-5-fluorophenyl)-N-cyclopropylethane-1,2-diamine
SMILESCCCCN(C1CC1)C(CN)c1cc(F)cc(Cl)c1
InChIInChI=1S/C15H22ClFN2/c1-2-3-6-19(14-4-5-14)15(10-18)11-7-12(16)9-13(17)8-11/h7-9,14-15H,2-6,10,18H2,1H3
InChIKeyXHKSIHSLXCOIHA-UHFFFAOYSA-N
XLogP3.74
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-5-fluorophenyl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine
CID 114453344
1-(3-chloro-5-fluorophenyl)-N-cyclohexyl-N-ethylethane-1,2-diamine
CID 114453222
N-butyl-N-cyclopropyl-1-(3,4-dichlorophenyl)ethane-1,2-diamine
CID 61440583
1-(3-chloro-5-fluorophenyl)-N-(4-ethylcyclohexyl)-N-methylethane-1,2-diamine
CID 114453323
1-(3-chloro-5-fluorophenyl)-N-pentyl-N-propan-2-ylethane-1,2-diamine
CID 114453335
1-(3-chloro-5-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine
CID 114453248
N-cyclohexyl-1-(3,5-dichlorophenyl)-N-ethylethane-1,2-diamine
CID 60790302
N-cyclopropyl-1-(3,5-dichlorophenyl)-N-(2-methylpropyl)ethane-1,2-diamine
CID 55001719
N-butyl-N-cyclopropyl-1-(furan-3-yl)ethane-1,2-diamine
CID 63208501
N-butyl-N-cyclopropyl-1-[4-(dimethylamino)phenyl]ethane-1,2-diamine
CID 61441069
N-cyclopropyl-1-(3,4-difluorophenyl)-N-propylethane-1,2-diamine
CID 43270167
N-cyclopentyl-1-(3,5-difluorophenyl)-N-(2-methylpropyl)ethane-1,2-diamine
CID 106528739

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(3-chloro-5-fluorophenyl)-N-cyclopropylethane-1,2-diamine?
The IUPAC name of N-butyl-1-(3-chloro-5-fluorophenyl)-N-cyclopropylethane-1,2-diamine (CID 114453317) is N-butyl-1-(3-chloro-5-fluorophenyl)-N-cyclopropylethane-1,2-diamine.
What is the SMILES notation for N-butyl-1-(3-chloro-5-fluorophenyl)-N-cyclopropylethane-1,2-diamine?
The canonical SMILES for N-butyl-1-(3-chloro-5-fluorophenyl)-N-cyclopropylethane-1,2-diamine is CCCCN(C1CC1)C(CN)c1cc(F)cc(Cl)c1.
What is the InChIKey of N-butyl-1-(3-chloro-5-fluorophenyl)-N-cyclopropylethane-1,2-diamine?
The InChIKey is XHKSIHSLXCOIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFN2/c1-2-3-6-19(14-4-5-14)15(10-18)11-7-12(16)9-13(17)8-11/h7-9,14-15H,2-6,10,18H2,1H3.
What are the key properties of N-butyl-1-(3-chloro-5-fluorophenyl)-N-cyclopropylethane-1,2-diamine?
N-butyl-1-(3-chloro-5-fluorophenyl)-N-cyclopropylethane-1,2-diamine has a molecular weight of 284.81 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(3-chloro-5-fluorophenyl)-N-cyclopropylethane-1,2-diamine is sourced from PubChem (CID 114453317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).