3-N-[2-(3-chloro-4-fluorophenyl)ethyl]-3-methylbutane-1,3-diamine

C13H20ClFN2 — CID 115134949

IUPAC3-N-[2-(3-chloro-4-fluorophenyl)ethyl]-3-methylbutane-1,3-diamine
SMILESCC(C)(CCN)NCCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H20ClFN2/c1-13(2,6-7-16)17-8-5-10-3-4-12(15)11(14)9-10/h3-4,9,17H,5-8,16H2,1-2H3
InChIKeyKUAWQDNQPABCRR-UHFFFAOYSA-N
MW258.77 g/mol
LogP2.74
Rot. Bonds6

About 3-N-[2-(3-chloro-4-fluorophenyl)ethyl]-3-methylbutane-1,3-diamine

3-N-[2-(3-chloro-4-fluorophenyl)ethyl]-3-methylbutane-1,3-diamine (PubChem CID 115134949) has the molecular formula C13H20ClFN2 and a molecular weight of 258.77 g/mol. Its IUPAC name is 3-N-[2-(3-chloro-4-fluorophenyl)ethyl]-3-methylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-(3-chloro-4-fluorophenyl)ethyl]-3-methylbutane-1,3-diamine
PubChem CID115134949
Molecular FormulaC13H20ClFN2
Molecular Weight258.77 g/mol
Exact Mass258.13
IUPAC Name3-N-[2-(3-chloro-4-fluorophenyl)ethyl]-3-methylbutane-1,3-diamine
SMILESCC(C)(CCN)NCCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H20ClFN2/c1-13(2,6-7-16)17-8-5-10-3-4-12(15)11(14)9-10/h3-4,9,17H,5-8,16H2,1-2H3
InChIKeyKUAWQDNQPABCRR-UHFFFAOYSA-N
XLogP2.74
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-N-[2-(4-fluoro-3-methylphenyl)ethyl]-3-methylbutane-1,3-diamine
CID 115134906
2-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpropane-1,2-diamine
CID 115131945
3-methyl-3-N-[2-(4-methylphenyl)ethyl]butane-1,3-diamine
CID 115134895
N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine
CID 115202766
4-(3-chloro-4-fluorophenyl)-2-methylbutan-2-ol
CID 82471704
N'-[2-(3-chloro-4-fluorophenyl)ethyl]butane-1,4-diamine
CID 115201435
2-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine
CID 115132118
N-tert-butyl-4-(3-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-amine
CID 103042326
1-(3-chloro-4-fluorophenyl)-N,2-dimethylpropan-2-amine
CID 82649708
3-methyl-3-N-(2-pyridin-4-ylethyl)butane-1,3-diamine
CID 115134973
2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylpropan-1-ol
CID 75355894
3-methyl-3-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,3-diamine
CID 115134955

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(3-chloro-4-fluorophenyl)ethyl]-3-methylbutane-1,3-diamine?
The IUPAC name of 3-N-[2-(3-chloro-4-fluorophenyl)ethyl]-3-methylbutane-1,3-diamine (CID 115134949) is 3-N-[2-(3-chloro-4-fluorophenyl)ethyl]-3-methylbutane-1,3-diamine.
What is the SMILES notation for 3-N-[2-(3-chloro-4-fluorophenyl)ethyl]-3-methylbutane-1,3-diamine?
The canonical SMILES for 3-N-[2-(3-chloro-4-fluorophenyl)ethyl]-3-methylbutane-1,3-diamine is CC(C)(CCN)NCCc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-N-[2-(3-chloro-4-fluorophenyl)ethyl]-3-methylbutane-1,3-diamine?
The InChIKey is KUAWQDNQPABCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2/c1-13(2,6-7-16)17-8-5-10-3-4-12(15)11(14)9-10/h3-4,9,17H,5-8,16H2,1-2H3.
What are the key properties of 3-N-[2-(3-chloro-4-fluorophenyl)ethyl]-3-methylbutane-1,3-diamine?
3-N-[2-(3-chloro-4-fluorophenyl)ethyl]-3-methylbutane-1,3-diamine has a molecular weight of 258.77 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(3-chloro-4-fluorophenyl)ethyl]-3-methylbutane-1,3-diamine is sourced from PubChem (CID 115134949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).