N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine

C13H17BrClNS — CID 103701411

IUPACN-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
SMILESCSC1CCC(NCc2ccc(Br)cc2Cl)C1
InChIInChI=1S/C13H17BrClNS/c1-17-12-5-4-11(7-12)16-8-9-2-3-10(14)6-13(9)15/h2-3,6,11-12,16H,4-5,7-8H2,1H3
InChIKeyBCELMSTXVSMQOF-UHFFFAOYSA-N
MW334.71 g/mol
LogP4.48
Rot. Bonds4

About N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine

N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine (PubChem CID 103701411) has the molecular formula C13H17BrClNS and a molecular weight of 334.71 g/mol. Its IUPAC name is N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
PubChem CID103701411
Molecular FormulaC13H17BrClNS
Molecular Weight334.71 g/mol
Exact Mass333.00
IUPAC NameN-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
SMILESCSC1CCC(NCc2ccc(Br)cc2Cl)C1
InChIInChI=1S/C13H17BrClNS/c1-17-12-5-4-11(7-12)16-8-9-2-3-10(14)6-13(9)15/h2-3,6,11-12,16H,4-5,7-8H2,1H3
InChIKeyBCELMSTXVSMQOF-UHFFFAOYSA-N
XLogP4.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.71
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-2-chlorophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
CID 114122903
N-[(5-bromo-2-chlorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine
CID 114122570
N-[(4-chloro-2-methylphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
CID 104854276
N-[(4-bromo-2-chlorophenyl)methyl]cyclopentanamine
CID 60984566
N-[(4-bromo-2-chlorophenyl)methyl]-3-methoxycyclobutan-1-amine
CID 104588029
N-[(5-bromo-2-nitrophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine
CID 103859113
N-[(4-bromo-2-chlorophenyl)methyl]oxolan-3-amine
CID 115688940
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
CID 103701328
4-bromo-2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]phenol
CID 103702367
N-[(4-bromophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine
CID 114122665
N-[[2-(methoxymethyl)phenyl]methyl]-3-methylsulfanylcyclopentan-1-amine
CID 114122843
N-[(2,3-difluorophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
CID 103701474

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine?
The IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine (CID 103701411) is N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine.
What is the SMILES notation for N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine?
The canonical SMILES for N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine is CSC1CCC(NCc2ccc(Br)cc2Cl)C1.
What is the InChIKey of N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine?
The InChIKey is BCELMSTXVSMQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNS/c1-17-12-5-4-11(7-12)16-8-9-2-3-10(14)6-13(9)15/h2-3,6,11-12,16H,4-5,7-8H2,1H3.
What are the key properties of N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine?
N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine has a molecular weight of 334.71 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine is sourced from PubChem (CID 103701411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).