1-N-[(5-chlorothiophen-2-yl)methyl]-2-methylheptane-1,6-diamine

C13H23ClN2S — CID 65295684

IUPAC1-N-[(5-chlorothiophen-2-yl)methyl]-2-methylheptane-1,6-diamine
SMILESCC(N)CCCC(C)CNCc1ccc(Cl)s1
InChIInChI=1S/C13H23ClN2S/c1-10(4-3-5-11(2)15)8-16-9-12-6-7-13(14)17-12/h6-7,10-11,16H,3-5,8-9,15H2,1-2H3
InChIKeyFKSISQFXIKZLFA-UHFFFAOYSA-N
MW274.86 g/mol
LogP3.64
Rot. Bonds8

About 1-N-[(5-chlorothiophen-2-yl)methyl]-2-methylheptane-1,6-diamine

1-N-[(5-chlorothiophen-2-yl)methyl]-2-methylheptane-1,6-diamine (PubChem CID 65295684) has the molecular formula C13H23ClN2S and a molecular weight of 274.86 g/mol. Its IUPAC name is 1-N-[(5-chlorothiophen-2-yl)methyl]-2-methylheptane-1,6-diamine.

Molecular Properties

Compound Name1-N-[(5-chlorothiophen-2-yl)methyl]-2-methylheptane-1,6-diamine
PubChem CID65295684
Molecular FormulaC13H23ClN2S
Molecular Weight274.86 g/mol
Exact Mass274.13
IUPAC Name1-N-[(5-chlorothiophen-2-yl)methyl]-2-methylheptane-1,6-diamine
SMILESCC(N)CCCC(C)CNCc1ccc(Cl)s1
InChIInChI=1S/C13H23ClN2S/c1-10(4-3-5-11(2)15)8-16-9-12-6-7-13(14)17-12/h6-7,10-11,16H,3-5,8-9,15H2,1-2H3
InChIKeyFKSISQFXIKZLFA-UHFFFAOYSA-N
XLogP3.64
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.86
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904677
1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylheptane-1,6-diamine
CID 65296258
N-[(5-chlorothiophen-2-yl)methyl]-2,3-dimethylbutan-1-amine
CID 64570073
1-N-[(5-chlorothiophen-2-yl)methyl]-2-N,2-N-diethylpropane-1,2-diamine
CID 115581225
N-[(5-chlorothiophen-2-yl)methyl]-2-methylsulfinylpropan-1-amine
CID 115763950
4-[(5-chlorothiophen-2-yl)methylsulfanyl]butan-2-amine
CID 66233246
2-methyl-N-[(5-methylthiophen-2-yl)methyl]pentan-1-amine
CID 62054518
N-[(5-chlorothiophen-2-yl)methyl]-2-propan-2-yloxyethanamine
CID 62567503
1-N-[(5-methylthiophen-2-yl)methyl]butane-1,3-diamine
CID 62056567
5-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylhexanamide
CID 82852185
4-(5-chlorothiophen-2-yl)-2-methylbutan-1-ol
CID 64665033
3-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-2-methylpropan-1-amine
CID 62725480

Frequently Asked Questions

What is the IUPAC name of 1-N-[(5-chlorothiophen-2-yl)methyl]-2-methylheptane-1,6-diamine?
The IUPAC name of 1-N-[(5-chlorothiophen-2-yl)methyl]-2-methylheptane-1,6-diamine (CID 65295684) is 1-N-[(5-chlorothiophen-2-yl)methyl]-2-methylheptane-1,6-diamine.
What is the SMILES notation for 1-N-[(5-chlorothiophen-2-yl)methyl]-2-methylheptane-1,6-diamine?
The canonical SMILES for 1-N-[(5-chlorothiophen-2-yl)methyl]-2-methylheptane-1,6-diamine is CC(N)CCCC(C)CNCc1ccc(Cl)s1.
What is the InChIKey of 1-N-[(5-chlorothiophen-2-yl)methyl]-2-methylheptane-1,6-diamine?
The InChIKey is FKSISQFXIKZLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2S/c1-10(4-3-5-11(2)15)8-16-9-12-6-7-13(14)17-12/h6-7,10-11,16H,3-5,8-9,15H2,1-2H3.
What are the key properties of 1-N-[(5-chlorothiophen-2-yl)methyl]-2-methylheptane-1,6-diamine?
1-N-[(5-chlorothiophen-2-yl)methyl]-2-methylheptane-1,6-diamine has a molecular weight of 274.86 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(5-chlorothiophen-2-yl)methyl]-2-methylheptane-1,6-diamine is sourced from PubChem (CID 65295684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).