N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2-dimethylcyclohexan-1-amine

C13H19BrClNS — CID 102836459

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2-dimethylcyclohexan-1-amine
SMILESCC1(C)CCCCC1NCc1cc(Br)c(Cl)s1
InChIInChI=1S/C13H19BrClNS/c1-13(2)6-4-3-5-11(13)16-8-9-7-10(14)12(15)17-9/h7,11,16H,3-6,8H2,1-2H3
InChIKeyMVUOYTNGBQTMPP-UHFFFAOYSA-N
MW336.73 g/mol
LogP5.22
Rot. Bonds3

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2-dimethylcyclohexan-1-amine

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2-dimethylcyclohexan-1-amine (PubChem CID 102836459) has the molecular formula C13H19BrClNS and a molecular weight of 336.73 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2-dimethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2-dimethylcyclohexan-1-amine
PubChem CID102836459
Molecular FormulaC13H19BrClNS
Molecular Weight336.73 g/mol
Exact Mass335.01
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2-dimethylcyclohexan-1-amine
SMILESCC1(C)CCCCC1NCc1cc(Br)c(Cl)s1
InChIInChI=1S/C13H19BrClNS/c1-13(2)6-4-3-5-11(13)16-8-9-7-10(14)12(15)17-9/h7,11,16H,3-6,8H2,1-2H3
InChIKeyMVUOYTNGBQTMPP-UHFFFAOYSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.73
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 102835259
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]cyclobutanamine
CID 102835424
N-[(5-bromo-2-chlorophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 114076581
2,6-dibromo-4-[[(2,2-dimethylcyclohexyl)amino]methyl]phenol
CID 107740899
5-[[(2,2-dimethylcyclopentyl)amino]methyl]thiophene-2-carbonitrile
CID 115680373
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79861903
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-ethylcyclobutan-1-amine
CID 102837609
N-[(4-bromo-3-fluorophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 81436842
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-methylazetidin-3-amine
CID 130679569
1-(4-bromo-5-chlorothiophen-2-yl)-N-cyclopentyloxymethanamine
CID 102837218
N-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 106862872
(4-bromo-5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone
CID 107176750

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2-dimethylcyclohexan-1-amine?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2-dimethylcyclohexan-1-amine (CID 102836459) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2-dimethylcyclohexan-1-amine.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2-dimethylcyclohexan-1-amine?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2-dimethylcyclohexan-1-amine is CC1(C)CCCCC1NCc1cc(Br)c(Cl)s1.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2-dimethylcyclohexan-1-amine?
The InChIKey is MVUOYTNGBQTMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNS/c1-13(2)6-4-3-5-11(13)16-8-9-7-10(14)12(15)17-9/h7,11,16H,3-6,8H2,1-2H3.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2-dimethylcyclohexan-1-amine?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2-dimethylcyclohexan-1-amine has a molecular weight of 336.73 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2-dimethylcyclohexan-1-amine is sourced from PubChem (CID 102836459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).