N-[1-(4-bromothiophen-2-yl)ethyl]-2,2-dimethylheptan-1-amine

C15H26BrNS — CID 107354449

IUPACN-[1-(4-bromothiophen-2-yl)ethyl]-2,2-dimethylheptan-1-amine
SMILESCCCCCC(C)(C)CNC(C)c1cc(Br)cs1
InChIInChI=1S/C15H26BrNS/c1-5-6-7-8-15(3,4)11-17-12(2)14-9-13(16)10-18-14/h9-10,12,17H,5-8,11H2,1-4H3
InChIKeyKOSFNNKOQXGRKC-UHFFFAOYSA-N
MW332.35 g/mol
LogP5.77
Rot. Bonds8

About N-[1-(4-bromothiophen-2-yl)ethyl]-2,2-dimethylheptan-1-amine

N-[1-(4-bromothiophen-2-yl)ethyl]-2,2-dimethylheptan-1-amine (PubChem CID 107354449) has the molecular formula C15H26BrNS and a molecular weight of 332.35 g/mol. Its IUPAC name is N-[1-(4-bromothiophen-2-yl)ethyl]-2,2-dimethylheptan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromothiophen-2-yl)ethyl]-2,2-dimethylheptan-1-amine
PubChem CID107354449
Molecular FormulaC15H26BrNS
Molecular Weight332.35 g/mol
Exact Mass331.10
IUPAC NameN-[1-(4-bromothiophen-2-yl)ethyl]-2,2-dimethylheptan-1-amine
SMILESCCCCCC(C)(C)CNC(C)c1cc(Br)cs1
InChIInChI=1S/C15H26BrNS/c1-5-6-7-8-15(3,4)11-17-12(2)14-9-13(16)10-18-14/h9-10,12,17H,5-8,11H2,1-4H3
InChIKeyKOSFNNKOQXGRKC-UHFFFAOYSA-N
XLogP5.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.35
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-bromothiophen-2-yl)ethylamino]-2-methylpropan-2-ol
CID 107167432
3-[[1-(4-bromothiophen-2-yl)ethylamino]methyl]pentan-3-ol
CID 107167370
1-[1-(4-bromothiophen-2-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol
CID 107167459
1-(4-bromothiophen-2-yl)-N-[(4-bromothiophen-2-yl)methyl]ethanamine
CID 107167279
N-[1-(4-bromothiophen-2-yl)ethyl]-4-pentylaniline
CID 107353898
(1S)-1-(4-bromothiophen-2-yl)-N-methylethanamine
CID 95366093
3-[1-(4-bromothiophen-2-yl)ethylamino]-2-methylpropan-1-ol
CID 107167314
1-(4-bromothiophen-2-yl)-N-[2-(4-methylcyclohexyl)ethyl]ethanamine
CID 107354393
N-[1-(4-bromothiophen-2-yl)ethyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 107167150
N-[1-(4-bromothiophen-2-yl)ethyl]-5-methylsulfanylpentan-1-amine
CID 107167863
1-(4-bromothiophen-2-yl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 107167630
1-(4-bromothiophen-2-yl)-N-[(4-fluoro-3,5-dimethylphenyl)methyl]ethanamine
CID 107354447

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-2,2-dimethylheptan-1-amine?
The IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-2,2-dimethylheptan-1-amine (CID 107354449) is N-[1-(4-bromothiophen-2-yl)ethyl]-2,2-dimethylheptan-1-amine.
What is the SMILES notation for N-[1-(4-bromothiophen-2-yl)ethyl]-2,2-dimethylheptan-1-amine?
The canonical SMILES for N-[1-(4-bromothiophen-2-yl)ethyl]-2,2-dimethylheptan-1-amine is CCCCCC(C)(C)CNC(C)c1cc(Br)cs1.
What is the InChIKey of N-[1-(4-bromothiophen-2-yl)ethyl]-2,2-dimethylheptan-1-amine?
The InChIKey is KOSFNNKOQXGRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrNS/c1-5-6-7-8-15(3,4)11-17-12(2)14-9-13(16)10-18-14/h9-10,12,17H,5-8,11H2,1-4H3.
What are the key properties of N-[1-(4-bromothiophen-2-yl)ethyl]-2,2-dimethylheptan-1-amine?
N-[1-(4-bromothiophen-2-yl)ethyl]-2,2-dimethylheptan-1-amine has a molecular weight of 332.35 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromothiophen-2-yl)ethyl]-2,2-dimethylheptan-1-amine is sourced from PubChem (CID 107354449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).