2,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]pentan-3-amine;hydrochloride

C13H24ClNS — CID 115616073

IUPAC2,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]pentan-3-amine;hydrochloride
SMILESCCC(NCc1sccc1C)C(C)(C)C.Cl
InChIInChI=1S/C13H23NS.ClH/c1-6-12(13(3,4)5)14-9-11-10(2)7-8-15-11;/h7-8,12,14H,6,9H2,1-5H3;1H
InChIKeyQXFQQFWKMZEHDQ-UHFFFAOYSA-N
MW261.86 g/mol
LogP4.39
Rot. Bonds4

About 2,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]pentan-3-amine;hydrochloride

2,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]pentan-3-amine;hydrochloride (PubChem CID 115616073) has the molecular formula C13H24ClNS and a molecular weight of 261.86 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]pentan-3-amine;hydrochloride.

Molecular Properties

Compound Name2,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]pentan-3-amine;hydrochloride
PubChem CID115616073
Molecular FormulaC13H24ClNS
Molecular Weight261.86 g/mol
Exact Mass261.13
IUPAC Name2,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]pentan-3-amine;hydrochloride
SMILESCCC(NCc1sccc1C)C(C)(C)C.Cl
InChIInChI=1S/C13H23NS.ClH/c1-6-12(13(3,4)5)14-9-11-10(2)7-8-15-11;/h7-8,12,14H,6,9H2,1-5H3;1H
InChIKeyQXFQQFWKMZEHDQ-UHFFFAOYSA-N
XLogP4.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.86
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-4,4-dimethyl-1-(3-methylthiophen-2-yl)pentan-3-amine
CID 79994930
3-methyl-2-N-[(3-methylthiophen-2-yl)methyl]butane-1,2-diamine
CID 106345068
1-cyclopropyl-2-methyl-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 115712849
N-(2-methylbutan-2-yl)-2-[(3-methylthiophen-2-yl)methylamino]propanamide
CID 113221911
N-ethyl-2-[(3-methylthiophen-2-yl)methylamino]propanamide
CID 43400102
(1R)-1-(4-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 81350040
3-[(3-methylthiophen-2-yl)methylamino]butanenitrile
CID 78953450
N-benzyl-2,2-dimethylpentan-3-amine
CID 11206526
4-ethylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-2-amine
CID 115660494
3-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904562
4,4-dimethyl-1-(3-methylthiophen-2-yl)pentan-3-ol
CID 79995429
2-amino-2-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide;hydrochloride
CID 119280432

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]pentan-3-amine;hydrochloride?
The IUPAC name of 2,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]pentan-3-amine;hydrochloride (CID 115616073) is 2,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]pentan-3-amine;hydrochloride.
What is the SMILES notation for 2,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]pentan-3-amine;hydrochloride?
The canonical SMILES for 2,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]pentan-3-amine;hydrochloride is CCC(NCc1sccc1C)C(C)(C)C.Cl.
What is the InChIKey of 2,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]pentan-3-amine;hydrochloride?
The InChIKey is QXFQQFWKMZEHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS.ClH/c1-6-12(13(3,4)5)14-9-11-10(2)7-8-15-11;/h7-8,12,14H,6,9H2,1-5H3;1H.
What are the key properties of 2,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]pentan-3-amine;hydrochloride?
2,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]pentan-3-amine;hydrochloride has a molecular weight of 261.86 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]pentan-3-amine;hydrochloride is sourced from PubChem (CID 115616073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).