(2S)-N-benzyl-N-(thiophen-2-ylmethyl)butan-2-amine

C16H21NS — CID 122393141

IUPAC(2S)-N-benzyl-N-(thiophen-2-ylmethyl)butan-2-amine
SMILESCC[C@H](C)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C16H21NS/c1-3-14(2)17(13-16-10-7-11-18-16)12-15-8-5-4-6-9-15/h4-11,14H,3,12-13H2,1-2H3/t14-/m0/s1
InChIKeyODNXHDNPHPGHLG-AWEZNQCLSA-N
MW259.42 g/mol
LogP4.55
Rot. Bonds6

About (2S)-N-benzyl-N-(thiophen-2-ylmethyl)butan-2-amine

(2S)-N-benzyl-N-(thiophen-2-ylmethyl)butan-2-amine (PubChem CID 122393141) has the molecular formula C16H21NS and a molecular weight of 259.42 g/mol. Its IUPAC name is (2S)-N-benzyl-N-(thiophen-2-ylmethyl)butan-2-amine.

Molecular Properties

Compound Name(2S)-N-benzyl-N-(thiophen-2-ylmethyl)butan-2-amine
PubChem CID122393141
Molecular FormulaC16H21NS
Molecular Weight259.42 g/mol
Exact Mass259.14
IUPAC Name(2S)-N-benzyl-N-(thiophen-2-ylmethyl)butan-2-amine
SMILESCC[C@H](C)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C16H21NS/c1-3-14(2)17(13-16-10-7-11-18-16)12-15-8-5-4-6-9-15/h4-11,14H,3,12-13H2,1-2H3/t14-/m0/s1
InChIKeyODNXHDNPHPGHLG-AWEZNQCLSA-N
XLogP4.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Tifacogin
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N-methyl-1-(2-thiophen-2-ylphenyl)methanamine
CID 7060565
N-[(3-methylthiophen-2-yl)methyl]cyclohexanamine
CID 4721499
Phenethyl-thiophen-2-ylmethyl-amine hydrochloride
CID 24746854
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-N-(thiophen-2-ylmethyl)butan-2-amine?
The IUPAC name of (2S)-N-benzyl-N-(thiophen-2-ylmethyl)butan-2-amine (CID 122393141) is (2S)-N-benzyl-N-(thiophen-2-ylmethyl)butan-2-amine.
What is the SMILES notation for (2S)-N-benzyl-N-(thiophen-2-ylmethyl)butan-2-amine?
The canonical SMILES for (2S)-N-benzyl-N-(thiophen-2-ylmethyl)butan-2-amine is CC[C@H](C)N(Cc1ccccc1)Cc1cccs1.
What is the InChIKey of (2S)-N-benzyl-N-(thiophen-2-ylmethyl)butan-2-amine?
The InChIKey is ODNXHDNPHPGHLG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NS/c1-3-14(2)17(13-16-10-7-11-18-16)12-15-8-5-4-6-9-15/h4-11,14H,3,12-13H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-N-benzyl-N-(thiophen-2-ylmethyl)butan-2-amine?
(2S)-N-benzyl-N-(thiophen-2-ylmethyl)butan-2-amine has a molecular weight of 259.42 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-N-(thiophen-2-ylmethyl)butan-2-amine is sourced from PubChem (CID 122393141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).