N-[(5-bromothiophen-2-yl)methyl]heptan-2-amine

C12H20BrNS — CID 43399889

IUPACN-[(5-bromothiophen-2-yl)methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1ccc(Br)s1
InChIInChI=1S/C12H20BrNS/c1-3-4-5-6-10(2)14-9-11-7-8-12(13)15-11/h7-8,10,14H,3-6,9H2,1-2H3
InChIKeyYWXBDXCUAQXBMH-UHFFFAOYSA-N
MW290.27 g/mol
LogP4.57
Rot. Bonds7

About N-[(5-bromothiophen-2-yl)methyl]heptan-2-amine

N-[(5-bromothiophen-2-yl)methyl]heptan-2-amine (PubChem CID 43399889) has the molecular formula C12H20BrNS and a molecular weight of 290.27 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]heptan-2-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]heptan-2-amine
PubChem CID43399889
Molecular FormulaC12H20BrNS
Molecular Weight290.27 g/mol
Exact Mass289.05
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1ccc(Br)s1
InChIInChI=1S/C12H20BrNS/c1-3-4-5-6-10(2)14-9-11-7-8-12(13)15-11/h7-8,10,14H,3-6,9H2,1-2H3
InChIKeyYWXBDXCUAQXBMH-UHFFFAOYSA-N
XLogP4.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 54.57
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

5-[(heptan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675332
5-(5-bromothiophen-2-yl)-N-propylpentan-2-amine
CID 64504724
(2S)-2-[(5-bromothiophen-2-yl)methylamino]propan-1-ol
CID 93082561
5-[(heptan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103247320
N-[(5-phenylthiophen-2-yl)methyl]octan-2-amine
CID 43223060
2-N-[(5-bromothiophen-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine
CID 103109681
4-[3-[(5-bromothiophen-2-yl)methylamino]butyl]phenol
CID 43746698
N-[2-(5-bromothiophen-2-yl)ethyl]pentan-2-amine
CID 115712481
(2S)-N-[(5-bromothiophen-2-yl)methyl]-3-methylbutan-2-amine
CID 28833502
N-[(5-bromothiophen-2-yl)methyl]-3-methylbutan-2-amine
CID 20748992
N-[(5-bromothiophen-2-yl)methyl]-1-phenylpropan-2-amine
CID 63012083
2-bromo-5-(octan-2-yloxymethyl)thiophene
CID 63456546

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]heptan-2-amine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]heptan-2-amine (CID 43399889) is N-[(5-bromothiophen-2-yl)methyl]heptan-2-amine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]heptan-2-amine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]heptan-2-amine is CCCCCC(C)NCc1ccc(Br)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]heptan-2-amine?
The InChIKey is YWXBDXCUAQXBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNS/c1-3-4-5-6-10(2)14-9-11-7-8-12(13)15-11/h7-8,10,14H,3-6,9H2,1-2H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]heptan-2-amine?
N-[(5-bromothiophen-2-yl)methyl]heptan-2-amine has a molecular weight of 290.27 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]heptan-2-amine is sourced from PubChem (CID 43399889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).