1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylheptane-1,6-diamine

C15H28N2S — CID 65296258

IUPAC1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylheptane-1,6-diamine
SMILESCc1cc(CNCC(C)CCCC(C)N)sc1C
InChIInChI=1S/C15H28N2S/c1-11(6-5-7-13(3)16)9-17-10-15-8-12(2)14(4)18-15/h8,11,13,17H,5-7,9-10,16H2,1-4H3
InChIKeyJGINPINVCGHJEB-UHFFFAOYSA-N
MW268.47 g/mol
LogP3.61
Rot. Bonds8

About 1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylheptane-1,6-diamine

1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylheptane-1,6-diamine (PubChem CID 65296258) has the molecular formula C15H28N2S and a molecular weight of 268.47 g/mol. Its IUPAC name is 1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylheptane-1,6-diamine.

Molecular Properties

Compound Name1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylheptane-1,6-diamine
PubChem CID65296258
Molecular FormulaC15H28N2S
Molecular Weight268.47 g/mol
Exact Mass268.20
IUPAC Name1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylheptane-1,6-diamine
SMILESCc1cc(CNCC(C)CCCC(C)N)sc1C
InChIInChI=1S/C15H28N2S/c1-11(6-5-7-13(3)16)9-17-10-15-8-12(2)14(4)18-15/h8,11,13,17H,5-7,9-10,16H2,1-4H3
InChIKeyJGINPINVCGHJEB-UHFFFAOYSA-N
XLogP3.61
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylheptane-1,6-diamine?
The IUPAC name of 1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylheptane-1,6-diamine (CID 65296258) is 1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylheptane-1,6-diamine.
What is the SMILES notation for 1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylheptane-1,6-diamine?
The canonical SMILES for 1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylheptane-1,6-diamine is Cc1cc(CNCC(C)CCCC(C)N)sc1C.
What is the InChIKey of 1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylheptane-1,6-diamine?
The InChIKey is JGINPINVCGHJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2S/c1-11(6-5-7-13(3)16)9-17-10-15-8-12(2)14(4)18-15/h8,11,13,17H,5-7,9-10,16H2,1-4H3.
What are the key properties of 1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylheptane-1,6-diamine?
1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylheptane-1,6-diamine has a molecular weight of 268.47 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylheptane-1,6-diamine is sourced from PubChem (CID 65296258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).