1-(4-chloro-2-fluorophenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine

C14H22ClFN2 — CID 114842869

IUPAC1-(4-chloro-2-fluorophenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine
SMILESCCC(C)CN(C)C(CN)c1ccc(Cl)cc1F
InChIInChI=1S/C14H22ClFN2/c1-4-10(2)9-18(3)14(8-17)12-6-5-11(15)7-13(12)16/h5-7,10,14H,4,8-9,17H2,1-3H3
InChIKeyIVKFVUOEDGOOHG-UHFFFAOYSA-N
MW272.80 g/mol
LogP3.46
Rot. Bonds6

About 1-(4-chloro-2-fluorophenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine

1-(4-chloro-2-fluorophenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine (PubChem CID 114842869) has the molecular formula C14H22ClFN2 and a molecular weight of 272.80 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine
PubChem CID114842869
Molecular FormulaC14H22ClFN2
Molecular Weight272.80 g/mol
Exact Mass272.15
IUPAC Name1-(4-chloro-2-fluorophenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine
SMILESCCC(C)CN(C)C(CN)c1ccc(Cl)cc1F
InChIInChI=1S/C14H22ClFN2/c1-4-10(2)9-18(3)14(8-17)12-6-5-11(15)7-13(12)16/h5-7,10,14H,4,8-9,17H2,1-3H3
InChIKeyIVKFVUOEDGOOHG-UHFFFAOYSA-N
XLogP3.46
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-2-fluorophenyl)-N,N-dimethylethane-1,2-diamine
CID 114842824
1-(4-chloro-2-fluorophenyl)-N,N-bis(2-methylpropyl)ethane-1,2-diamine
CID 114842933
1-(4-chloro-2-fluorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine
CID 114842967
N-[(4-bromophenyl)methyl]-1-(4-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine
CID 114842949
1-(4-chloro-2-fluorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine
CID 114843150
1-(2-chloro-3,4-dimethoxyphenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine
CID 63630963
1-(3,5-difluorophenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine
CID 106528505
1-(4-chloro-2-fluorophenyl)-N-(4-fluorophenyl)-N-methylethane-1,2-diamine
CID 114843084
N-butan-2-yl-1-(5-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine
CID 114842864
1-(5-chloro-2-fluorophenyl)-N-methyl-N-propylethane-1,2-diamine
CID 114842862
N-[(3-bromophenyl)methyl]-1-(4-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine
CID 114842951
1-(4-chloro-2-fluorophenyl)-N-methyl-N-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 114842894

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine (CID 114842869) is 1-(4-chloro-2-fluorophenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine is CCC(C)CN(C)C(CN)c1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine?
The InChIKey is IVKFVUOEDGOOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClFN2/c1-4-10(2)9-18(3)14(8-17)12-6-5-11(15)7-13(12)16/h5-7,10,14H,4,8-9,17H2,1-3H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine?
1-(4-chloro-2-fluorophenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine has a molecular weight of 272.80 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine is sourced from PubChem (CID 114842869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).