2-N-[(3-chloro-2-fluorophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine

C15H24ClFN2 — CID 114487462

IUPAC2-N-[(3-chloro-2-fluorophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
SMILESCC(C)CC(CN(C)C)NCc1cccc(Cl)c1F
InChIInChI=1S/C15H24ClFN2/c1-11(2)8-13(10-19(3)4)18-9-12-6-5-7-14(16)15(12)17/h5-7,11,13,18H,8-10H2,1-4H3
InChIKeyYZUISFLJYDOLQV-UHFFFAOYSA-N
MW286.82 g/mol
LogP3.55
Rot. Bonds7

About 2-N-[(3-chloro-2-fluorophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine

2-N-[(3-chloro-2-fluorophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine (PubChem CID 114487462) has the molecular formula C15H24ClFN2 and a molecular weight of 286.82 g/mol. Its IUPAC name is 2-N-[(3-chloro-2-fluorophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(3-chloro-2-fluorophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
PubChem CID114487462
Molecular FormulaC15H24ClFN2
Molecular Weight286.82 g/mol
Exact Mass286.16
IUPAC Name2-N-[(3-chloro-2-fluorophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
SMILESCC(C)CC(CN(C)C)NCc1cccc(Cl)c1F
InChIInChI=1S/C15H24ClFN2/c1-11(2)8-13(10-19(3)4)18-9-12-6-5-7-14(16)15(12)17/h5-7,11,13,18H,8-10H2,1-4H3
InChIKeyYZUISFLJYDOLQV-UHFFFAOYSA-N
XLogP3.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.82
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-[(3-fluorophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 43751604
(2S)-2-[(3-chloro-2-fluorophenyl)methylamino]butan-1-ol
CID 96910008
1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 102859822
(2S)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 114987154
1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentan-3-amine
CID 106353786
N-[(3-chloro-2-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 115664149
2-N-[(5-chloro-2-methoxyphenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 61036792
3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylpentan-1-ol
CID 103761965
N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 115695900
2-[(3-chloro-2-fluorophenyl)methylamino]-N-methylpropanamide
CID 115695872
1-N,1-N,4-trimethyl-2-N-[(1-methylpyrrol-2-yl)methyl]pentane-1,2-diamine
CID 55039852
1-(3-chloro-2-fluorophenyl)-5-methyl-N-propylhexan-2-amine
CID 82805491

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-chloro-2-fluorophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine?
The IUPAC name of 2-N-[(3-chloro-2-fluorophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine (CID 114487462) is 2-N-[(3-chloro-2-fluorophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine.
What is the SMILES notation for 2-N-[(3-chloro-2-fluorophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine?
The canonical SMILES for 2-N-[(3-chloro-2-fluorophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine is CC(C)CC(CN(C)C)NCc1cccc(Cl)c1F.
What is the InChIKey of 2-N-[(3-chloro-2-fluorophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine?
The InChIKey is YZUISFLJYDOLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClFN2/c1-11(2)8-13(10-19(3)4)18-9-12-6-5-7-14(16)15(12)17/h5-7,11,13,18H,8-10H2,1-4H3.
What are the key properties of 2-N-[(3-chloro-2-fluorophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine?
2-N-[(3-chloro-2-fluorophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine has a molecular weight of 286.82 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-chloro-2-fluorophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine is sourced from PubChem (CID 114487462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).