1-(5-chloro-2-fluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)ethane-1,2-diamine

C16H27ClFN3 — CID 114843066

IUPAC1-(5-chloro-2-fluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)ethane-1,2-diamine
SMILESCC(C)CN(CCN(C)C)C(CN)c1cc(Cl)ccc1F
InChIInChI=1S/C16H27ClFN3/c1-12(2)11-21(8-7-20(3)4)16(10-19)14-9-13(17)5-6-15(14)18/h5-6,9,12,16H,7-8,10-11,19H2,1-4H3
InChIKeyBPNHOVFYPMPJEL-UHFFFAOYSA-N
MW315.86 g/mol
LogP3.00
Rot. Bonds8

About 1-(5-chloro-2-fluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)ethane-1,2-diamine

1-(5-chloro-2-fluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)ethane-1,2-diamine (PubChem CID 114843066) has the molecular formula C16H27ClFN3 and a molecular weight of 315.86 g/mol. Its IUPAC name is 1-(5-chloro-2-fluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(5-chloro-2-fluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)ethane-1,2-diamine
PubChem CID114843066
Molecular FormulaC16H27ClFN3
Molecular Weight315.86 g/mol
Exact Mass315.19
IUPAC Name1-(5-chloro-2-fluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)ethane-1,2-diamine
SMILESCC(C)CN(CCN(C)C)C(CN)c1cc(Cl)ccc1F
InChIInChI=1S/C16H27ClFN3/c1-12(2)11-21(8-7-20(3)4)16(10-19)14-9-13(17)5-6-15(14)18/h5-6,9,12,16H,7-8,10-11,19H2,1-4H3
InChIKeyBPNHOVFYPMPJEL-UHFFFAOYSA-N
XLogP3.00
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.86
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-fluorophenyl)-N,N-bis(2-methylpropyl)ethane-1,2-diamine
CID 114842934
1-(4-chloro-2-fluorophenyl)-N,N-bis(2-methylpropyl)ethane-1,2-diamine
CID 114842933
N-[2-(dimethylamino)ethyl]-1-(4-fluoro-2-methylphenyl)-N-(2-methylpropyl)ethane-1,2-diamine
CID 62134640
1-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine
CID 114843325
1-(5-chloro-2-fluorophenyl)-N-methyl-N-propylethane-1,2-diamine
CID 114842862
N-butan-2-yl-1-(5-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine
CID 114842864
1-(2-fluorophenyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)ethane-1,2-diamine
CID 54986740
1-(2,5-difluorophenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine
CID 61425409
1-(5-chloro-2-fluorophenyl)-N-[(2-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 114842940
1-(4-chloro-2-fluorophenyl)-N,N-dimethylethane-1,2-diamine
CID 114842824
1-(5-chloro-2-fluorophenyl)-1-N,1-N-dimethylpentane-1,4-diamine
CID 116905600
N-[2-(dimethylamino)ethyl]-1-(3-ethyl-1-methylpyrazol-4-yl)-N-(2-methylpropyl)ethane-1,2-diamine
CID 115989943

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)ethane-1,2-diamine?
The IUPAC name of 1-(5-chloro-2-fluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)ethane-1,2-diamine (CID 114843066) is 1-(5-chloro-2-fluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(5-chloro-2-fluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)ethane-1,2-diamine?
The canonical SMILES for 1-(5-chloro-2-fluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)ethane-1,2-diamine is CC(C)CN(CCN(C)C)C(CN)c1cc(Cl)ccc1F.
What is the InChIKey of 1-(5-chloro-2-fluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)ethane-1,2-diamine?
The InChIKey is BPNHOVFYPMPJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClFN3/c1-12(2)11-21(8-7-20(3)4)16(10-19)14-9-13(17)5-6-15(14)18/h5-6,9,12,16H,7-8,10-11,19H2,1-4H3.
What are the key properties of 1-(5-chloro-2-fluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)ethane-1,2-diamine?
1-(5-chloro-2-fluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)ethane-1,2-diamine has a molecular weight of 315.86 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-fluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)ethane-1,2-diamine is sourced from PubChem (CID 114843066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).