N-[(5-bromo-2-chlorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine

C14H19BrClNS — CID 114122570

IUPACN-[(5-bromo-2-chlorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine
SMILESCSC1CCC(NCc2cc(Br)ccc2Cl)CC1
InChIInChI=1S/C14H19BrClNS/c1-18-13-5-3-12(4-6-13)17-9-10-8-11(15)2-7-14(10)16/h2,7-8,12-13,17H,3-6,9H2,1H3
InChIKeyCOHKKRYLWRQWQD-UHFFFAOYSA-N
MW348.74 g/mol
LogP4.87
Rot. Bonds4

About N-[(5-bromo-2-chlorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine

N-[(5-bromo-2-chlorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine (PubChem CID 114122570) has the molecular formula C14H19BrClNS and a molecular weight of 348.74 g/mol. Its IUPAC name is N-[(5-bromo-2-chlorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-chlorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine
PubChem CID114122570
Molecular FormulaC14H19BrClNS
Molecular Weight348.74 g/mol
Exact Mass347.01
IUPAC NameN-[(5-bromo-2-chlorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine
SMILESCSC1CCC(NCc2cc(Br)ccc2Cl)CC1
InChIInChI=1S/C14H19BrClNS/c1-18-13-5-3-12(4-6-13)17-9-10-8-11(15)2-7-14(10)16/h2,7-8,12-13,17H,3-6,9H2,1H3
InChIKeyCOHKKRYLWRQWQD-UHFFFAOYSA-N
XLogP4.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine
CID 114123298
N-[(5-bromo-2-chlorophenyl)methyl]cyclobutanamine
CID 103793012
N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
CID 103701411
N-[(5-bromo-2-chlorophenyl)methyl]oxan-4-amine
CID 115732123
N-[(4-bromophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine
CID 114122665
1-[4-[(5-bromo-2-chlorophenyl)methylamino]piperidin-1-yl]ethanone
CID 103792409
N-[(5-bromo-2-chlorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 103793219
N-[(4-bromo-2-chlorophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
CID 114122903
2-[4-[(5-bromo-2-chlorophenyl)methylamino]piperidin-1-yl]-N-methylacetamide
CID 103792554
N-[(4-bromo-2-chlorophenyl)methyl]cyclopentanamine
CID 60984566
N-[[4-bromo-2-(2,5-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 63805767
N-[(2,5-dichlorophenyl)methyl]-4-methylcyclohexan-1-amine
CID 65316304

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-chlorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine?
The IUPAC name of N-[(5-bromo-2-chlorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine (CID 114122570) is N-[(5-bromo-2-chlorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-chlorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine?
The canonical SMILES for N-[(5-bromo-2-chlorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine is CSC1CCC(NCc2cc(Br)ccc2Cl)CC1.
What is the InChIKey of N-[(5-bromo-2-chlorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine?
The InChIKey is COHKKRYLWRQWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNS/c1-18-13-5-3-12(4-6-13)17-9-10-8-11(15)2-7-14(10)16/h2,7-8,12-13,17H,3-6,9H2,1H3.
What are the key properties of N-[(5-bromo-2-chlorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine?
N-[(5-bromo-2-chlorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine has a molecular weight of 348.74 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-chlorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine is sourced from PubChem (CID 114122570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).