1-[(4-bromothiophen-2-yl)methylamino]-3-ethylpentan-2-ol

C12H20BrNOS — CID 115621916

IUPAC1-[(4-bromothiophen-2-yl)methylamino]-3-ethylpentan-2-ol
SMILESCCC(CC)C(O)CNCc1cc(Br)cs1
InChIInChI=1S/C12H20BrNOS/c1-3-9(4-2)12(15)7-14-6-11-5-10(13)8-16-11/h5,8-9,12,14-15H,3-4,6-7H2,1-2H3
InChIKeyIHJLDHQAOAHKII-UHFFFAOYSA-N
MW306.27 g/mol
LogP3.40
Rot. Bonds7

About 1-[(4-bromothiophen-2-yl)methylamino]-3-ethylpentan-2-ol

1-[(4-bromothiophen-2-yl)methylamino]-3-ethylpentan-2-ol (PubChem CID 115621916) has the molecular formula C12H20BrNOS and a molecular weight of 306.27 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methylamino]-3-ethylpentan-2-ol.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methylamino]-3-ethylpentan-2-ol
PubChem CID115621916
Molecular FormulaC12H20BrNOS
Molecular Weight306.27 g/mol
Exact Mass305.04
IUPAC Name1-[(4-bromothiophen-2-yl)methylamino]-3-ethylpentan-2-ol
SMILESCCC(CC)C(O)CNCc1cc(Br)cs1
InChIInChI=1S/C12H20BrNOS/c1-3-9(4-2)12(15)7-14-6-11-5-10(13)8-16-11/h5,8-9,12,14-15H,3-4,6-7H2,1-2H3
InChIKeyIHJLDHQAOAHKII-UHFFFAOYSA-N
XLogP3.40
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(4-bromothiophen-2-yl)methylamino]-3-ethylpentan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-bromothiophen-2-yl)methylamino]-3-methylbutan-2-ol
CID 111422036
1-[(4-bromothiophen-2-yl)methylamino]propan-2-ol
CID 43392242
1-[(4-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol
CID 60971110
N-[(4-bromothiophen-2-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 78966671
1-[(4-bromothiophen-2-yl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 60970520
2-[(4-bromothiophen-2-yl)methylamino]butan-1-ol;hydrochloride
CID 132893007
methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-iodopropanoate
CID 103492011
1-(4-bromothiophen-2-yl)-N-[(1-ethylcyclopropyl)methyl]methanamine;hydrochloride
CID 115680308
methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-chloropropanoate
CID 103491693
2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073012
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-pentan-3-ylethane-1,2-diamine
CID 62561559
(2S)-2-amino-N-[(4-bromothiophen-2-yl)methyl]butanamide;hydrochloride
CID 119293800

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methylamino]-3-ethylpentan-2-ol?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methylamino]-3-ethylpentan-2-ol (CID 115621916) is 1-[(4-bromothiophen-2-yl)methylamino]-3-ethylpentan-2-ol.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methylamino]-3-ethylpentan-2-ol?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methylamino]-3-ethylpentan-2-ol is CCC(CC)C(O)CNCc1cc(Br)cs1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methylamino]-3-ethylpentan-2-ol?
The InChIKey is IHJLDHQAOAHKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNOS/c1-3-9(4-2)12(15)7-14-6-11-5-10(13)8-16-11/h5,8-9,12,14-15H,3-4,6-7H2,1-2H3.
What are the key properties of 1-[(4-bromothiophen-2-yl)methylamino]-3-ethylpentan-2-ol?
1-[(4-bromothiophen-2-yl)methylamino]-3-ethylpentan-2-ol has a molecular weight of 306.27 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methylamino]-3-ethylpentan-2-ol is sourced from PubChem (CID 115621916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).