N-[(4-chlorothiophen-2-yl)methyl]-2,4,4-trimethylpentan-2-amine

C13H22ClNS — CID 79419724

IUPACN-[(4-chlorothiophen-2-yl)methyl]-2,4,4-trimethylpentan-2-amine
SMILESCC(C)(C)CC(C)(C)NCc1cc(Cl)cs1
InChIInChI=1S/C13H22ClNS/c1-12(2,3)9-13(4,5)15-7-11-6-10(14)8-16-11/h6,8,15H,7,9H2,1-5H3
InChIKeyBEKSAXYKOFRFPU-UHFFFAOYSA-N
MW259.85 g/mol
LogP4.71
Rot. Bonds4

About N-[(4-chlorothiophen-2-yl)methyl]-2,4,4-trimethylpentan-2-amine

N-[(4-chlorothiophen-2-yl)methyl]-2,4,4-trimethylpentan-2-amine (PubChem CID 79419724) has the molecular formula C13H22ClNS and a molecular weight of 259.85 g/mol. Its IUPAC name is N-[(4-chlorothiophen-2-yl)methyl]-2,4,4-trimethylpentan-2-amine.

Molecular Properties

Compound NameN-[(4-chlorothiophen-2-yl)methyl]-2,4,4-trimethylpentan-2-amine
PubChem CID79419724
Molecular FormulaC13H22ClNS
Molecular Weight259.85 g/mol
Exact Mass259.12
IUPAC NameN-[(4-chlorothiophen-2-yl)methyl]-2,4,4-trimethylpentan-2-amine
SMILESCC(C)(C)CC(C)(C)NCc1cc(Cl)cs1
InChIInChI=1S/C13H22ClNS/c1-12(2,3)9-13(4,5)15-7-11-6-10(14)8-16-11/h6,8,15H,7,9H2,1-5H3
InChIKeyBEKSAXYKOFRFPU-UHFFFAOYSA-N
XLogP4.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.85
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]-2,4,4-trimethylpentan-2-amine?
The IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]-2,4,4-trimethylpentan-2-amine (CID 79419724) is N-[(4-chlorothiophen-2-yl)methyl]-2,4,4-trimethylpentan-2-amine.
What is the SMILES notation for N-[(4-chlorothiophen-2-yl)methyl]-2,4,4-trimethylpentan-2-amine?
The canonical SMILES for N-[(4-chlorothiophen-2-yl)methyl]-2,4,4-trimethylpentan-2-amine is CC(C)(C)CC(C)(C)NCc1cc(Cl)cs1.
What is the InChIKey of N-[(4-chlorothiophen-2-yl)methyl]-2,4,4-trimethylpentan-2-amine?
The InChIKey is BEKSAXYKOFRFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNS/c1-12(2,3)9-13(4,5)15-7-11-6-10(14)8-16-11/h6,8,15H,7,9H2,1-5H3.
What are the key properties of N-[(4-chlorothiophen-2-yl)methyl]-2,4,4-trimethylpentan-2-amine?
N-[(4-chlorothiophen-2-yl)methyl]-2,4,4-trimethylpentan-2-amine has a molecular weight of 259.85 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorothiophen-2-yl)methyl]-2,4,4-trimethylpentan-2-amine is sourced from PubChem (CID 79419724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).