N-[3-(4-chlorothiophen-2-yl)prop-2-enyl]-2-methylpropan-1-amine

C11H16ClNS — CID 79426690

IUPACN-[3-(4-chlorothiophen-2-yl)prop-2-enyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC=Cc1cc(Cl)cs1
InChIInChI=1S/C11H16ClNS/c1-9(2)7-13-5-3-4-11-6-10(12)8-14-11/h3-4,6,8-9,13H,5,7H2,1-2H3
InChIKeyKWXAMKVIWKCTBT-UHFFFAOYSA-N
MW229.78 g/mol
LogP3.66
Rot. Bonds5

About N-[3-(4-chlorothiophen-2-yl)prop-2-enyl]-2-methylpropan-1-amine

N-[3-(4-chlorothiophen-2-yl)prop-2-enyl]-2-methylpropan-1-amine (PubChem CID 79426690) has the molecular formula C11H16ClNS and a molecular weight of 229.78 g/mol. Its IUPAC name is N-[3-(4-chlorothiophen-2-yl)prop-2-enyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[3-(4-chlorothiophen-2-yl)prop-2-enyl]-2-methylpropan-1-amine
PubChem CID79426690
Molecular FormulaC11H16ClNS
Molecular Weight229.78 g/mol
Exact Mass229.07
IUPAC NameN-[3-(4-chlorothiophen-2-yl)prop-2-enyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC=Cc1cc(Cl)cs1
InChIInChI=1S/C11H16ClNS/c1-9(2)7-13-5-3-4-11-6-10(12)8-14-11/h3-4,6,8-9,13H,5,7H2,1-2H3
InChIKeyKWXAMKVIWKCTBT-UHFFFAOYSA-N
XLogP3.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.78
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorothiophen-2-yl)-N-propylprop-2-en-1-amine
CID 79426477
N-[3-(3,5-dichlorophenyl)prop-2-enyl]-2-methylpropan-1-amine
CID 79348417
N-[3-(4-chlorothiophen-2-yl)prop-2-enyl]cyclopropanamine
CID 79426579
N-[3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enyl]-2-methylpropan-1-amine
CID 79347427
(E)-4-(4-chlorothiophen-2-yl)but-3-en-2-ol
CID 103971436
N-[3-(5-bromothiophen-2-yl)prop-2-enyl]-2-methylpropan-1-amine
CID 79346871
N-[3-(2,6-dichlorophenyl)prop-2-enyl]-2-methylpropan-1-amine
CID 79347868
N-[3-(2,5-dimethylphenyl)prop-2-enyl]-2-methylpropan-1-amine
CID 79347970
N-[3-(4-bromophenyl)prop-2-enyl]-2-methylpropan-1-amine
CID 79347756
N-[3-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropan-1-amine
CID 79347750
[(E)-2-(4-chlorothiophen-2-yl)ethenyl]-methyl-oxoazanium
CID 88934307
N-[(E)-3-[3-(difluoromethyl)phenyl]prop-2-enyl]-2-methylpropan-1-amine
CID 113329486

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorothiophen-2-yl)prop-2-enyl]-2-methylpropan-1-amine?
The IUPAC name of N-[3-(4-chlorothiophen-2-yl)prop-2-enyl]-2-methylpropan-1-amine (CID 79426690) is N-[3-(4-chlorothiophen-2-yl)prop-2-enyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[3-(4-chlorothiophen-2-yl)prop-2-enyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[3-(4-chlorothiophen-2-yl)prop-2-enyl]-2-methylpropan-1-amine is CC(C)CNCC=Cc1cc(Cl)cs1.
What is the InChIKey of N-[3-(4-chlorothiophen-2-yl)prop-2-enyl]-2-methylpropan-1-amine?
The InChIKey is KWXAMKVIWKCTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNS/c1-9(2)7-13-5-3-4-11-6-10(12)8-14-11/h3-4,6,8-9,13H,5,7H2,1-2H3.
What are the key properties of N-[3-(4-chlorothiophen-2-yl)prop-2-enyl]-2-methylpropan-1-amine?
N-[3-(4-chlorothiophen-2-yl)prop-2-enyl]-2-methylpropan-1-amine has a molecular weight of 229.78 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorothiophen-2-yl)prop-2-enyl]-2-methylpropan-1-amine is sourced from PubChem (CID 79426690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).