(2S)-N-[(5-chlorothiophen-2-yl)methyl]-4-methylpentan-2-amine

C11H18ClNS — CID 59085013

IUPAC(2S)-N-[(5-chlorothiophen-2-yl)methyl]-4-methylpentan-2-amine
SMILESCC(C)C[C@H](C)NCc1ccc(Cl)s1
InChIInChI=1S/C11H18ClNS/c1-8(2)6-9(3)13-7-10-4-5-11(12)14-10/h4-5,8-9,13H,6-7H2,1-3H3/t9-/m0/s1
InChIKeyJSFTZDUCFZCBSV-VIFPVBQESA-N
MW231.79 g/mol
LogP3.93
Rot. Bonds5

About (2S)-N-[(5-chlorothiophen-2-yl)methyl]-4-methylpentan-2-amine

(2S)-N-[(5-chlorothiophen-2-yl)methyl]-4-methylpentan-2-amine (PubChem CID 59085013) has the molecular formula C11H18ClNS and a molecular weight of 231.79 g/mol. Its IUPAC name is (2S)-N-[(5-chlorothiophen-2-yl)methyl]-4-methylpentan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(5-chlorothiophen-2-yl)methyl]-4-methylpentan-2-amine
PubChem CID59085013
Molecular FormulaC11H18ClNS
Molecular Weight231.79 g/mol
Exact Mass231.08
IUPAC Name(2S)-N-[(5-chlorothiophen-2-yl)methyl]-4-methylpentan-2-amine
SMILESCC(C)C[C@H](C)NCc1ccc(Cl)s1
InChIInChI=1S/C11H18ClNS/c1-8(2)6-9(3)13-7-10-4-5-11(12)14-10/h4-5,8-9,13H,6-7H2,1-3H3/t9-/m0/s1
InChIKeyJSFTZDUCFZCBSV-VIFPVBQESA-N
XLogP3.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.79
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5-chlorothiophen-2-yl)methyl]-4-methylpentan-2-amine?
The IUPAC name of (2S)-N-[(5-chlorothiophen-2-yl)methyl]-4-methylpentan-2-amine (CID 59085013) is (2S)-N-[(5-chlorothiophen-2-yl)methyl]-4-methylpentan-2-amine.
What is the SMILES notation for (2S)-N-[(5-chlorothiophen-2-yl)methyl]-4-methylpentan-2-amine?
The canonical SMILES for (2S)-N-[(5-chlorothiophen-2-yl)methyl]-4-methylpentan-2-amine is CC(C)C[C@H](C)NCc1ccc(Cl)s1.
What is the InChIKey of (2S)-N-[(5-chlorothiophen-2-yl)methyl]-4-methylpentan-2-amine?
The InChIKey is JSFTZDUCFZCBSV-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18ClNS/c1-8(2)6-9(3)13-7-10-4-5-11(12)14-10/h4-5,8-9,13H,6-7H2,1-3H3/t9-/m0/s1.
What are the key properties of (2S)-N-[(5-chlorothiophen-2-yl)methyl]-4-methylpentan-2-amine?
(2S)-N-[(5-chlorothiophen-2-yl)methyl]-4-methylpentan-2-amine has a molecular weight of 231.79 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(5-chlorothiophen-2-yl)methyl]-4-methylpentan-2-amine is sourced from PubChem (CID 59085013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).