N-[2-(5-chlorothiophen-2-yl)ethyl]-3-phenylprop-2-yn-1-amine

C15H14ClNS — CID 106046464

IUPACN-[2-(5-chlorothiophen-2-yl)ethyl]-3-phenylprop-2-yn-1-amine
SMILESClc1ccc(CCNCC#Cc2ccccc2)s1
InChIInChI=1S/C15H14ClNS/c16-15-9-8-14(18-15)10-12-17-11-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,17H,10-12H2
InChIKeyOYFIAWMPJWAFIM-UHFFFAOYSA-N
MW275.80 g/mol
LogP3.59
Rot. Bonds4

About N-[2-(5-chlorothiophen-2-yl)ethyl]-3-phenylprop-2-yn-1-amine

N-[2-(5-chlorothiophen-2-yl)ethyl]-3-phenylprop-2-yn-1-amine (PubChem CID 106046464) has the molecular formula C15H14ClNS and a molecular weight of 275.80 g/mol. Its IUPAC name is N-[2-(5-chlorothiophen-2-yl)ethyl]-3-phenylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-[2-(5-chlorothiophen-2-yl)ethyl]-3-phenylprop-2-yn-1-amine
PubChem CID106046464
Molecular FormulaC15H14ClNS
Molecular Weight275.80 g/mol
Exact Mass275.05
IUPAC NameN-[2-(5-chlorothiophen-2-yl)ethyl]-3-phenylprop-2-yn-1-amine
SMILESClc1ccc(CCNCC#Cc2ccccc2)s1
InChIInChI=1S/C15H14ClNS/c16-15-9-8-14(18-15)10-12-17-11-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,17H,10-12H2
InChIKeyOYFIAWMPJWAFIM-UHFFFAOYSA-N
XLogP3.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-N-propylprop-2-yn-1-amine
CID 4717506
N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2-difluoroethanamine
CID 106046426
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylprop-2-en-1-amine
CID 106046390
2-(5-chlorothiophen-2-yl)-N-[2-(2-methoxyphenoxy)ethyl]ethanamine
CID 106046477
N-[2-(5-chlorothiophen-2-yl)ethyl]-N',N'-diethylethane-1,2-diamine
CID 106046261
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-methoxypropan-1-amine
CID 106046541
N-[2-(5-chlorothiophen-2-yl)ethyl]-4-methylpentan-1-amine
CID 102671613
methyl 2-[2-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]phenyl]acetate
CID 106036894
2-(5-chlorothiophen-2-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 115633678
2-methyl-1-N-(3-phenylprop-2-ynyl)propane-1,2-diamine
CID 102014487
2-(5-chlorothiophen-2-yl)ethylcarbamic acid
CID 115171101
N-[2-(5-chlorothiophen-2-yl)ethyl]-3-methylsulfonylpropan-1-amine
CID 106046353

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-3-phenylprop-2-yn-1-amine?
The IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-3-phenylprop-2-yn-1-amine (CID 106046464) is N-[2-(5-chlorothiophen-2-yl)ethyl]-3-phenylprop-2-yn-1-amine.
What is the SMILES notation for N-[2-(5-chlorothiophen-2-yl)ethyl]-3-phenylprop-2-yn-1-amine?
The canonical SMILES for N-[2-(5-chlorothiophen-2-yl)ethyl]-3-phenylprop-2-yn-1-amine is Clc1ccc(CCNCC#Cc2ccccc2)s1.
What is the InChIKey of N-[2-(5-chlorothiophen-2-yl)ethyl]-3-phenylprop-2-yn-1-amine?
The InChIKey is OYFIAWMPJWAFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNS/c16-15-9-8-14(18-15)10-12-17-11-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,17H,10-12H2.
What are the key properties of N-[2-(5-chlorothiophen-2-yl)ethyl]-3-phenylprop-2-yn-1-amine?
N-[2-(5-chlorothiophen-2-yl)ethyl]-3-phenylprop-2-yn-1-amine has a molecular weight of 275.80 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chlorothiophen-2-yl)ethyl]-3-phenylprop-2-yn-1-amine is sourced from PubChem (CID 106046464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).