1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine

C16H27BrN2S — CID 63404028

IUPAC1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine
SMILESCCC(N)C(c1cc(Br)cs1)N(C)C1CCCC(C)C1
InChIInChI=1S/C16H27BrN2S/c1-4-14(18)16(15-9-12(17)10-20-15)19(3)13-7-5-6-11(2)8-13/h9-11,13-14,16H,4-8,18H2,1-3H3
InChIKeyUJZGQRBGYAGDEL-UHFFFAOYSA-N
MW359.38 g/mol
LogP4.80
Rot. Bonds5

About 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine

1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine (PubChem CID 63404028) has the molecular formula C16H27BrN2S and a molecular weight of 359.38 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine
PubChem CID63404028
Molecular FormulaC16H27BrN2S
Molecular Weight359.38 g/mol
Exact Mass358.11
IUPAC Name1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine
SMILESCCC(N)C(c1cc(Br)cs1)N(C)C1CCCC(C)C1
InChIInChI=1S/C16H27BrN2S/c1-4-14(18)16(15-9-12(17)10-20-15)19(3)13-7-5-6-11(2)8-13/h9-11,13-14,16H,4-8,18H2,1-3H3
InChIKeyUJZGQRBGYAGDEL-UHFFFAOYSA-N
XLogP4.80
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine with MolForge

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Related Compounds

1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine
CID 62546211
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CID 63404072
1-(4-bromothiophen-2-yl)-1-(4-methylazepan-1-yl)butan-2-amine
CID 63624050
1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-propan-2-yloxyethyl)butane-1,2-diamine
CID 81058663
4-[[[2-amino-1-(4-bromothiophen-2-yl)butyl]-methylamino]methyl]oxan-4-ol
CID 114948344
2-[(1R)-1-aminopropyl]-N-methyl-N-(3-methylcyclohexyl)aniline
CID 103958672
1-(4-bromothiophen-2-yl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine
CID 114537167
(S)-(4-bromothiophen-2-yl)-cyclobutylmethanamine
CID 95457413
1-(4-bromothiophen-2-yl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]butan-2-amine
CID 104957855
1-(4-bromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-3-yl)ethane-1,2-diamine
CID 62545505
(1S)-1-(4-bromothiophen-2-yl)ethanamine
CID 64712232
1-[2-amino-1-(4-bromothiophen-2-yl)butyl]pyrrolidin-3-ol
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine?
The IUPAC name of 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine (CID 63404028) is 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine is CCC(N)C(c1cc(Br)cs1)N(C)C1CCCC(C)C1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine?
The InChIKey is UJZGQRBGYAGDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2S/c1-4-14(18)16(15-9-12(17)10-20-15)19(3)13-7-5-6-11(2)8-13/h9-11,13-14,16H,4-8,18H2,1-3H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine?
1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine has a molecular weight of 359.38 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine is sourced from PubChem (CID 63404028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).