N-[2-[1-[2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-2-amine

C16H25BrClNS — CID 102838187

IUPACN-[2-[1-[2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-2-amine
SMILESCC(C)NCCC1(CCc2cc(Br)c(Cl)s2)CCCC1
InChIInChI=1S/C16H25BrClNS/c1-12(2)19-10-9-16(6-3-4-7-16)8-5-13-11-14(17)15(18)20-13/h11-12,19H,3-10H2,1-2H3
InChIKeyRNXNHMJOKUPJBU-UHFFFAOYSA-N
MW378.81 g/mol
LogP6.05
Rot. Bonds7

About N-[2-[1-[2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-2-amine

N-[2-[1-[2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-2-amine (PubChem CID 102838187) has the molecular formula C16H25BrClNS and a molecular weight of 378.81 g/mol. Its IUPAC name is N-[2-[1-[2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-[1-[2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-2-amine
PubChem CID102838187
Molecular FormulaC16H25BrClNS
Molecular Weight378.81 g/mol
Exact Mass377.06
IUPAC NameN-[2-[1-[2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-2-amine
SMILESCC(C)NCCC1(CCc2cc(Br)c(Cl)s2)CCCC1
InChIInChI=1S/C16H25BrClNS/c1-12(2)19-10-9-16(6-3-4-7-16)8-5-13-11-14(17)15(18)20-13/h11-12,19H,3-10H2,1-2H3
InChIKeyRNXNHMJOKUPJBU-UHFFFAOYSA-N
XLogP6.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.81
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[2-(4,5-dibromothiophen-2-yl)ethyl]cyclohexyl]-N-methylethanamine
CID 80535027
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]propan-2-amine
CID 102829960
N-[2-[1-[2-(5-chloro-4-methylthiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-1-amine
CID 102765265
2-[1-[2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclopentyl]-N-(2-methoxyethyl)ethanamine
CID 80533633
2-[1-[2-(5-chloro-4-methylthiophen-2-yl)ethyl]cyclopentyl]ethanamine
CID 102765261
2-[1-[2-(5-bromo-4-methylthiophen-2-yl)ethyl]cyclopentyl]-N-ethylethanamine
CID 79991176
N-[2-[1-[2-(2,4-dimethylphenyl)ethyl]cyclopentyl]ethyl]propan-2-amine
CID 65304962
[1-[[(4-bromo-5-chlorothiophen-2-yl)methylamino]methyl]cyclohexyl]methanol
CID 102837247
4-(5-bromo-4-chlorothiophen-2-yl)-N-propan-2-ylbutan-1-amine
CID 80532466
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-ethylcyclobutan-1-amine
CID 102837609
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 102836459
2-[1-[2-(4-bromo-5-methylthiophen-2-yl)ethyl]cyclopentyl]acetic acid
CID 102828905

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-2-amine?
The IUPAC name of N-[2-[1-[2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-2-amine (CID 102838187) is N-[2-[1-[2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-2-amine.
What is the SMILES notation for N-[2-[1-[2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-2-amine?
The canonical SMILES for N-[2-[1-[2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-2-amine is CC(C)NCCC1(CCc2cc(Br)c(Cl)s2)CCCC1.
What is the InChIKey of N-[2-[1-[2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-2-amine?
The InChIKey is RNXNHMJOKUPJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrClNS/c1-12(2)19-10-9-16(6-3-4-7-16)8-5-13-11-14(17)15(18)20-13/h11-12,19H,3-10H2,1-2H3.
What are the key properties of N-[2-[1-[2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-2-amine?
N-[2-[1-[2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-2-amine has a molecular weight of 378.81 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-2-amine is sourced from PubChem (CID 102838187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).