N-[(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethylcyclohexan-1-amine

C13H19Br2NS — CID 102836922

IUPACN-[(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethylcyclohexan-1-amine
SMILESCC1(C)CCCC(NCc2cc(Br)c(Br)s2)C1
InChIInChI=1S/C13H19Br2NS/c1-13(2)5-3-4-9(7-13)16-8-10-6-11(14)12(15)17-10/h6,9,16H,3-5,7-8H2,1-2H3
InChIKeyDFBCBRXORDFDTO-UHFFFAOYSA-N
MW381.18 g/mol
LogP5.33
Rot. Bonds3

About N-[(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethylcyclohexan-1-amine

N-[(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethylcyclohexan-1-amine (PubChem CID 102836922) has the molecular formula C13H19Br2NS and a molecular weight of 381.18 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethylcyclohexan-1-amine
PubChem CID102836922
Molecular FormulaC13H19Br2NS
Molecular Weight381.18 g/mol
Exact Mass378.96
IUPAC NameN-[(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethylcyclohexan-1-amine
SMILESCC1(C)CCCC(NCc2cc(Br)c(Br)s2)C1
InChIInChI=1S/C13H19Br2NS/c1-13(2)5-3-4-9(7-13)16-8-10-6-11(14)12(15)17-10/h6,9,16H,3-5,7-8H2,1-2H3
InChIKeyDFBCBRXORDFDTO-UHFFFAOYSA-N
XLogP5.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.18
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4,5-dibromothiophen-2-yl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 102836416
N-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylcycloheptan-1-amine
CID 65083500
N-[(4,5-dibromothiophen-2-yl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 102832156
N-[(4,5-dibromothiophen-2-yl)methyl]-1-methylsulfonylpiperidin-4-amine
CID 102831737
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]cyclobutanamine
CID 102835424
2-[[(3,3-dimethylcyclohexyl)amino]methyl]phenol
CID 81422757
N-[(4,5-dibromothiophen-2-yl)methyl]-2-methoxycyclopentan-1-amine
CID 102835320
N-[(5-chlorothiophen-2-yl)methyl]-3,3-dimethylcyclopentan-1-amine
CID 80706144
2-cyclopropyl-N-[(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 102837489
5-[[(3,3-dimethylcyclohexyl)amino]methyl]furan-2-carbonitrile
CID 113481560
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,3-dimethylcyclohexan-1-amine
CID 81422509
(1S)-N-(cyclopropylmethyl)-3,3-dimethylcyclohexan-1-amine
CID 95371246

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethylcyclohexan-1-amine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethylcyclohexan-1-amine (CID 102836922) is N-[(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethylcyclohexan-1-amine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethylcyclohexan-1-amine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethylcyclohexan-1-amine is CC1(C)CCCC(NCc2cc(Br)c(Br)s2)C1.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethylcyclohexan-1-amine?
The InChIKey is DFBCBRXORDFDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br2NS/c1-13(2)5-3-4-9(7-13)16-8-10-6-11(14)12(15)17-10/h6,9,16H,3-5,7-8H2,1-2H3.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethylcyclohexan-1-amine?
N-[(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethylcyclohexan-1-amine has a molecular weight of 381.18 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethylcyclohexan-1-amine is sourced from PubChem (CID 102836922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).