trans-(1S,3S)-N-[(4-bromothiophen-2-yl)methyl]-3-methylcyclohexan-1-amine

C12H18BrNS — CID 93287197

IUPACtrans-(1S,3S)-N-[(4-bromothiophen-2-yl)methyl]-3-methylcyclohexan-1-amine
SMILESC[C@H]1CCC[C@H](NCc2cc(Br)cs2)C1
InChIInChI=1S/C12H18BrNS/c1-9-3-2-4-11(5-9)14-7-12-6-10(13)8-15-12/h6,8-9,11,14H,2-5,7H2,1H3/t9-,11-/m0/s1
InChIKeyFKZDPUCBSKYWLY-ONGXEEELSA-N
MW288.25 g/mol
LogP4.18
Rot. Bonds3

About trans-(1S,3S)-N-[(4-bromothiophen-2-yl)methyl]-3-methylcyclohexan-1-amine

trans-(1S,3S)-N-[(4-bromothiophen-2-yl)methyl]-3-methylcyclohexan-1-amine (PubChem CID 93287197) has the molecular formula C12H18BrNS and a molecular weight of 288.25 g/mol. Its IUPAC name is trans-(1S,3S)-N-[(4-bromothiophen-2-yl)methyl]-3-methylcyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1S,3S)-N-[(4-bromothiophen-2-yl)methyl]-3-methylcyclohexan-1-amine
PubChem CID93287197
Molecular FormulaC12H18BrNS
Molecular Weight288.25 g/mol
Exact Mass287.03
IUPAC Nametrans-(1S,3S)-N-[(4-bromothiophen-2-yl)methyl]-3-methylcyclohexan-1-amine
SMILESC[C@H]1CCC[C@H](NCc2cc(Br)cs2)C1
InChIInChI=1S/C12H18BrNS/c1-9-3-2-4-11(5-9)14-7-12-6-10(13)8-15-12/h6,8-9,11,14H,2-5,7H2,1H3/t9-,11-/m0/s1
InChIKeyFKZDPUCBSKYWLY-ONGXEEELSA-N
XLogP4.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1S,2S)-N-[(4-bromothiophen-2-yl)methyl]-2-methylcyclopentan-1-amine
CID 95377382
N-[(4-bromothiophen-2-yl)methyl]-3-methoxycyclopentan-1-amine
CID 103081827
1-[(4-bromothiophen-2-yl)methylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 60970678
N-[(4-bromothiophen-2-yl)methyl]cyclopent-3-en-1-amine
CID 115696389
5-[[(3-methylcyclopentyl)amino]methyl]thiophene-3-carbonitrile
CID 114543819
3-methyl-N-[(4-phenylthiophen-2-yl)methyl]cyclopentan-1-amine
CID 114543900
N-[(4-bromo-2-fluorophenyl)methyl]-3-methylcyclohexan-1-amine
CID 43317429
(2R,3S)-N-[(4-bromothiophen-2-yl)methyl]-2-methyloxolan-3-amine
CID 97358196
3-methyl-N-(1,3-thiazol-2-ylmethyl)cyclohexan-1-amine
CID 60961816
N-[(4-bromothiophen-2-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 104588894
N-[(4-bromothiophen-2-yl)methyl]-1-tert-butylpiperidin-4-amine
CID 54866584
N-[(4-bromothiophen-2-yl)methyl]tricyclo[5.2.1.02,6]decan-8-amine
CID 43726768

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-N-[(4-bromothiophen-2-yl)methyl]-3-methylcyclohexan-1-amine?
The IUPAC name of trans-(1S,3S)-N-[(4-bromothiophen-2-yl)methyl]-3-methylcyclohexan-1-amine (CID 93287197) is trans-(1S,3S)-N-[(4-bromothiophen-2-yl)methyl]-3-methylcyclohexan-1-amine.
What is the SMILES notation for trans-(1S,3S)-N-[(4-bromothiophen-2-yl)methyl]-3-methylcyclohexan-1-amine?
The canonical SMILES for trans-(1S,3S)-N-[(4-bromothiophen-2-yl)methyl]-3-methylcyclohexan-1-amine is C[C@H]1CCC[C@H](NCc2cc(Br)cs2)C1.
What is the InChIKey of trans-(1S,3S)-N-[(4-bromothiophen-2-yl)methyl]-3-methylcyclohexan-1-amine?
The InChIKey is FKZDPUCBSKYWLY-ONGXEEELSA-N. The full InChI is InChI=1S/C12H18BrNS/c1-9-3-2-4-11(5-9)14-7-12-6-10(13)8-15-12/h6,8-9,11,14H,2-5,7H2,1H3/t9-,11-/m0/s1.
What are the key properties of trans-(1S,3S)-N-[(4-bromothiophen-2-yl)methyl]-3-methylcyclohexan-1-amine?
trans-(1S,3S)-N-[(4-bromothiophen-2-yl)methyl]-3-methylcyclohexan-1-amine has a molecular weight of 288.25 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-N-[(4-bromothiophen-2-yl)methyl]-3-methylcyclohexan-1-amine is sourced from PubChem (CID 93287197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).