(E)-4-chloro-N-[1-(5-methylthiophen-2-yl)propan-2-yl]but-2-en-1-amine

C12H18ClNS — CID 81429947

IUPAC(E)-4-chloro-N-[1-(5-methylthiophen-2-yl)propan-2-yl]but-2-en-1-amine
SMILESCc1ccc(CC(C)NC/C=C/CCl)s1
InChIInChI=1S/C12H18ClNS/c1-10(14-8-4-3-7-13)9-12-6-5-11(2)15-12/h3-6,10,14H,7-9H2,1-2H3/b4-3+
InChIKeyZXVFFJAIMQEKOC-ONEGZZNKSA-N
MW243.80 g/mol
LogP3.37
Rot. Bonds6

About (E)-4-chloro-N-[1-(5-methylthiophen-2-yl)propan-2-yl]but-2-en-1-amine

(E)-4-chloro-N-[1-(5-methylthiophen-2-yl)propan-2-yl]but-2-en-1-amine (PubChem CID 81429947) has the molecular formula C12H18ClNS and a molecular weight of 243.80 g/mol. Its IUPAC name is (E)-4-chloro-N-[1-(5-methylthiophen-2-yl)propan-2-yl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-[1-(5-methylthiophen-2-yl)propan-2-yl]but-2-en-1-amine
PubChem CID81429947
Molecular FormulaC12H18ClNS
Molecular Weight243.80 g/mol
Exact Mass243.08
IUPAC Name(E)-4-chloro-N-[1-(5-methylthiophen-2-yl)propan-2-yl]but-2-en-1-amine
SMILESCc1ccc(CC(C)NC/C=C/CCl)s1
InChIInChI=1S/C12H18ClNS/c1-10(14-8-4-3-7-13)9-12-6-5-11(2)15-12/h3-6,10,14H,7-9H2,1-2H3/b4-3+
InChIKeyZXVFFJAIMQEKOC-ONEGZZNKSA-N
XLogP3.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.80
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[1-(5-methylthiophen-2-yl)propan-2-yl]cyclopropanamine
CID 103439266
N-[2-(4-methoxyphenyl)ethyl]-1-(5-methylthiophen-2-yl)propan-2-amine
CID 65444462
2-N-[1-(5-methylthiophen-2-yl)propan-2-yl]propane-1,2-diamine
CID 103390068
4-N-[1-(5-methylthiophen-2-yl)propan-2-yl]cyclohexane-1,4-diamine
CID 79741971
(E)-N-butan-2-yl-4-chlorobut-2-en-1-amine
CID 81430398
2-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]aniline
CID 66416923
N-[(5-methylthiophen-2-yl)methyl]-1-phenylpropan-2-amine
CID 63012085
(2R)-1-(5-methylthiophen-2-yl)propan-2-amine
CID 18656698
1-(5-methylthiophen-2-yl)propan-2-ol
CID 13111508
N-[1-(5-methylthiophen-2-yl)propan-2-yl]but-2-enamide
CID 78997668
methyl N-[1-(5-methylthiophen-2-yl)propan-2-yl]carbamate
CID 115641171
1-(2-methylpropyl)-N-[1-(5-methylthiophen-2-yl)propan-2-yl]piperidin-4-amine
CID 103784638

Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-[1-(5-methylthiophen-2-yl)propan-2-yl]but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-[1-(5-methylthiophen-2-yl)propan-2-yl]but-2-en-1-amine (CID 81429947) is (E)-4-chloro-N-[1-(5-methylthiophen-2-yl)propan-2-yl]but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-[1-(5-methylthiophen-2-yl)propan-2-yl]but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-[1-(5-methylthiophen-2-yl)propan-2-yl]but-2-en-1-amine is Cc1ccc(CC(C)NC/C=C/CCl)s1.
What is the InChIKey of (E)-4-chloro-N-[1-(5-methylthiophen-2-yl)propan-2-yl]but-2-en-1-amine?
The InChIKey is ZXVFFJAIMQEKOC-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H18ClNS/c1-10(14-8-4-3-7-13)9-12-6-5-11(2)15-12/h3-6,10,14H,7-9H2,1-2H3/b4-3+.
What are the key properties of (E)-4-chloro-N-[1-(5-methylthiophen-2-yl)propan-2-yl]but-2-en-1-amine?
(E)-4-chloro-N-[1-(5-methylthiophen-2-yl)propan-2-yl]but-2-en-1-amine has a molecular weight of 243.80 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-[1-(5-methylthiophen-2-yl)propan-2-yl]but-2-en-1-amine is sourced from PubChem (CID 81429947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).