1-(3-chloro-4-methylthiophen-2-yl)-2-methylbutan-1-amine

C10H16ClNS — CID 103406871

IUPAC1-(3-chloro-4-methylthiophen-2-yl)-2-methylbutan-1-amine
SMILESCCC(C)C(N)c1scc(C)c1Cl
InChIInChI=1S/C10H16ClNS/c1-4-6(2)9(12)10-8(11)7(3)5-13-10/h5-6,9H,4,12H2,1-3H3
InChIKeyPVFOIMHMPUSERG-UHFFFAOYSA-N
MW217.76 g/mol
LogP3.76
Rot. Bonds3

About 1-(3-chloro-4-methylthiophen-2-yl)-2-methylbutan-1-amine

1-(3-chloro-4-methylthiophen-2-yl)-2-methylbutan-1-amine (PubChem CID 103406871) has the molecular formula C10H16ClNS and a molecular weight of 217.76 g/mol. Its IUPAC name is 1-(3-chloro-4-methylthiophen-2-yl)-2-methylbutan-1-amine.

Molecular Properties

Compound Name1-(3-chloro-4-methylthiophen-2-yl)-2-methylbutan-1-amine
PubChem CID103406871
Molecular FormulaC10H16ClNS
Molecular Weight217.76 g/mol
Exact Mass217.07
IUPAC Name1-(3-chloro-4-methylthiophen-2-yl)-2-methylbutan-1-amine
SMILESCCC(C)C(N)c1scc(C)c1Cl
InChIInChI=1S/C10H16ClNS/c1-4-6(2)9(12)10-8(11)7(3)5-13-10/h5-6,9H,4,12H2,1-3H3
InChIKeyPVFOIMHMPUSERG-UHFFFAOYSA-N
XLogP3.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.76
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-methylthiophen-2-yl)-2-methyl-N-propylbutan-1-amine
CID 103406873
3-chloro-4-methyl-2-propan-2-ylthiophene
CID 58718163
(1S)-2-methyl-1-(3-methylthiophen-2-yl)butan-1-amine;hydrochloride
CID 171222735
2-(aminomethyl)-1-(3-chloro-4-methylthiophen-2-yl)butan-1-ol
CID 103406633
(1S)-2-amino-1-(3-chloro-4-methylthiophen-2-yl)ethanol
CID 69219309
1-(3-chloro-4-methylthiophen-2-yl)-2-ethyl-N-methylbutan-1-amine
CID 103406780
1-(3-chloro-4-methylthiophen-2-yl)-4-methoxy-2-methylbutan-1-ol
CID 103408273
1-(3-chloro-4-methylthiophen-2-yl)-N-ethyl-2-methylpentan-1-amine
CID 107893654
1-(3-chloro-4-methylthiophen-2-yl)pent-3-yn-1-amine
CID 103405396
1-(3-chloro-4-methylthiophen-2-yl)-2-propan-2-yloxyethanol
CID 103408155
1-(3-chloro-4-methylthiophen-2-yl)-3-methylbutan-1-ol
CID 103407802
1-(3-chloro-4-methylthiophen-2-yl)pentan-1-ol
CID 103407883

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylthiophen-2-yl)-2-methylbutan-1-amine?
The IUPAC name of 1-(3-chloro-4-methylthiophen-2-yl)-2-methylbutan-1-amine (CID 103406871) is 1-(3-chloro-4-methylthiophen-2-yl)-2-methylbutan-1-amine.
What is the SMILES notation for 1-(3-chloro-4-methylthiophen-2-yl)-2-methylbutan-1-amine?
The canonical SMILES for 1-(3-chloro-4-methylthiophen-2-yl)-2-methylbutan-1-amine is CCC(C)C(N)c1scc(C)c1Cl.
What is the InChIKey of 1-(3-chloro-4-methylthiophen-2-yl)-2-methylbutan-1-amine?
The InChIKey is PVFOIMHMPUSERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClNS/c1-4-6(2)9(12)10-8(11)7(3)5-13-10/h5-6,9H,4,12H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methylthiophen-2-yl)-2-methylbutan-1-amine?
1-(3-chloro-4-methylthiophen-2-yl)-2-methylbutan-1-amine has a molecular weight of 217.76 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylthiophen-2-yl)-2-methylbutan-1-amine is sourced from PubChem (CID 103406871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).