2-[(4-bromothiophen-2-yl)methyl]butan-1-amine

C9H14BrNS — CID 62503815

IUPAC2-[(4-bromothiophen-2-yl)methyl]butan-1-amine
SMILESCCC(CN)Cc1cc(Br)cs1
InChIInChI=1S/C9H14BrNS/c1-2-7(5-11)3-9-4-8(10)6-12-9/h4,6-7H,2-3,5,11H2,1H3
InChIKeyDEDJCOSRFONBNB-UHFFFAOYSA-N
MW248.19 g/mol
LogP3.04
Rot. Bonds4

About 2-[(4-bromothiophen-2-yl)methyl]butan-1-amine

2-[(4-bromothiophen-2-yl)methyl]butan-1-amine (PubChem CID 62503815) has the molecular formula C9H14BrNS and a molecular weight of 248.19 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl]butan-1-amine
PubChem CID62503815
Molecular FormulaC9H14BrNS
Molecular Weight248.19 g/mol
Exact Mass247.00
IUPAC Name2-[(4-bromothiophen-2-yl)methyl]butan-1-amine
SMILESCCC(CN)Cc1cc(Br)cs1
InChIInChI=1S/C9H14BrNS/c1-2-7(5-11)3-9-4-8(10)6-12-9/h4,6-7H,2-3,5,11H2,1H3
InChIKeyDEDJCOSRFONBNB-UHFFFAOYSA-N
XLogP3.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromothiophen-2-yl)methyl]butan-1-ol
CID 66059833
N'-[2-(4-bromothiophen-2-yl)ethyl]-2-ethyl-N'-methylpropane-1,3-diamine
CID 115251744
N'-[(4-bromothiophen-2-yl)methyl]-2-ethyl-N'-methylbutane-1,4-diamine
CID 81079439
4-(4-bromothiophen-2-yl)-2,3-dimethylbutan-1-amine
CID 81009780
2-[(4-bromothiophen-2-yl)methyl]-3-methylbutan-1-amine
CID 62504678
1-(4-bromothiophen-2-yl)butan-2-ylhydrazine
CID 105201113
2-[(4-bromothiophen-2-yl)methyl]-3-(2-chlorophenyl)propan-1-amine
CID 62529611
2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81073425
2-[(4-bromothiophen-2-yl)methyl]-3-(3-methoxyphenyl)propan-1-amine
CID 55083986
methyl 2-[(4-bromothiophen-2-yl)methyl]butanoate
CID 116931314
3-(4-bromothiophen-2-yl)-1,1-diethoxypropan-2-amine
CID 79494993
2-[(4-bromothiophen-2-yl)methyl]-4-methylpentan-1-ol
CID 66059169

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]butan-1-amine?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]butan-1-amine (CID 62503815) is 2-[(4-bromothiophen-2-yl)methyl]butan-1-amine.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl]butan-1-amine?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl]butan-1-amine is CCC(CN)Cc1cc(Br)cs1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl]butan-1-amine?
The InChIKey is DEDJCOSRFONBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNS/c1-2-7(5-11)3-9-4-8(10)6-12-9/h4,6-7H,2-3,5,11H2,1H3.
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl]butan-1-amine?
2-[(4-bromothiophen-2-yl)methyl]butan-1-amine has a molecular weight of 248.19 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl]butan-1-amine is sourced from PubChem (CID 62503815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).