N-[(4,5-dibromothiophen-2-yl)-(4-ethylcyclohexyl)methyl]propan-1-amine

C16H25Br2NS — CID 104990742

IUPACN-[(4,5-dibromothiophen-2-yl)-(4-ethylcyclohexyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)c(Br)s1)C1CCC(CC)CC1
InChIInChI=1S/C16H25Br2NS/c1-3-9-19-15(14-10-13(17)16(18)20-14)12-7-5-11(4-2)6-8-12/h10-12,15,19H,3-9H2,1-2H3
InChIKeyXDNYVNJAUGKSFN-UHFFFAOYSA-N
MW423.26 g/mol
LogP6.53
Rot. Bonds6

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

N-[(4,5-dibromothiophen-2-yl)-(4-ethylcyclohexyl)methyl]propan-1-amine (PubChem CID 104990742) has the molecular formula C16H25Br2NS and a molecular weight of 423.26 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)-(4-ethylcyclohexyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)-(4-ethylcyclohexyl)methyl]propan-1-amine
PubChem CID104990742
Molecular FormulaC16H25Br2NS
Molecular Weight423.26 g/mol
Exact Mass421.01
IUPAC NameN-[(4,5-dibromothiophen-2-yl)-(4-ethylcyclohexyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)c(Br)s1)C1CCC(CC)CC1
InChIInChI=1S/C16H25Br2NS/c1-3-9-19-15(14-10-13(17)16(18)20-14)12-7-5-11(4-2)6-8-12/h10-12,15,19H,3-9H2,1-2H3
InChIKeyXDNYVNJAUGKSFN-UHFFFAOYSA-N
XLogP6.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.26
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromothiophen-3-yl)-(4-ethylcyclohexyl)methyl]propan-1-amine
CID 105155352
1-(4-butylcyclohexyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine
CID 80532961
N-[(4,5-dibromothiophen-2-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine
CID 81330145
N-[(2,6-dimethyl-4-pyridinyl)-(4-ethylcyclohexyl)methyl]propan-1-amine
CID 107504016
N-[(4-ethylcyclohexyl)-thiophen-2-ylmethyl]propan-1-amine
CID 64776035
N-[(2,5-dibromophenyl)-(4-ethylcyclohexyl)methyl]propan-1-amine
CID 104990870
N-[(5-bromo-4-chlorothiophen-2-yl)-cycloheptylmethyl]propan-1-amine
CID 80532063
N-[(3-bromo-5-methylphenyl)-(4-ethylcyclohexyl)methyl]propan-1-amine
CID 104990900
1-(4,5-dibromothiophen-2-yl)-2-methyl-N-propylbutan-1-amine
CID 80533794
N-[(5-bromothiophen-3-yl)-cyclopropylmethyl]propan-1-amine
CID 105157272
N-[(4-ethylcyclohexyl)-(2-methyl-1,3-thiazol-4-yl)methyl]propan-1-amine
CID 105155197
N-[(4,5-dibromothiophen-2-yl)-(4-iodophenyl)methyl]propan-1-amine
CID 80535599

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(4-ethylcyclohexyl)methyl]propan-1-amine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(4-ethylcyclohexyl)methyl]propan-1-amine (CID 104990742) is N-[(4,5-dibromothiophen-2-yl)-(4-ethylcyclohexyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)-(4-ethylcyclohexyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)-(4-ethylcyclohexyl)methyl]propan-1-amine is CCCNC(c1cc(Br)c(Br)s1)C1CCC(CC)CC1.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)-(4-ethylcyclohexyl)methyl]propan-1-amine?
The InChIKey is XDNYVNJAUGKSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Br2NS/c1-3-9-19-15(14-10-13(17)16(18)20-14)12-7-5-11(4-2)6-8-12/h10-12,15,19H,3-9H2,1-2H3.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)-(4-ethylcyclohexyl)methyl]propan-1-amine?
N-[(4,5-dibromothiophen-2-yl)-(4-ethylcyclohexyl)methyl]propan-1-amine has a molecular weight of 423.26 g/mol, XLogP of 6.53, 6 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)-(4-ethylcyclohexyl)methyl]propan-1-amine is sourced from PubChem (CID 104990742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).