1-(3-bromothiophen-2-yl)tridecan-1-amine

C17H30BrNS — CID 115846566

IUPAC1-(3-bromothiophen-2-yl)tridecan-1-amine
SMILESCCCCCCCCCCCCC(N)c1sccc1Br
InChIInChI=1S/C17H30BrNS/c1-2-3-4-5-6-7-8-9-10-11-12-16(19)17-15(18)13-14-20-17/h13-14,16H,2-12,19H2,1H3
InChIKeyYSQHNNKMSXCLLK-UHFFFAOYSA-N
MW360.41 g/mol
LogP6.82
Rot. Bonds12

About 1-(3-bromothiophen-2-yl)tridecan-1-amine

1-(3-bromothiophen-2-yl)tridecan-1-amine (PubChem CID 115846566) has the molecular formula C17H30BrNS and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)tridecan-1-amine.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)tridecan-1-amine
PubChem CID115846566
Molecular FormulaC17H30BrNS
Molecular Weight360.41 g/mol
Exact Mass359.13
IUPAC Name1-(3-bromothiophen-2-yl)tridecan-1-amine
SMILESCCCCCCCCCCCCC(N)c1sccc1Br
InChIInChI=1S/C17H30BrNS/c1-2-3-4-5-6-7-8-9-10-11-12-16(19)17-15(18)13-14-20-17/h13-14,16H,2-12,19H2,1H3
InChIKeyYSQHNNKMSXCLLK-UHFFFAOYSA-N
XLogP6.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.41
LogP ≤ 56.82
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-(3-chlorothiophen-2-yl)heptan-1-amine
CID 114752614
1-(3-methylthiophen-2-yl)hexan-1-amine;hydrochloride
CID 86262849
1-(3-bromothiophen-2-yl)-N-methyloctan-1-amine
CID 80534752
1-(3-ethylthiophen-2-yl)hexan-1-amine
CID 115837119
(1S)-1-(3-bromothiophen-2-yl)-4-methylpentan-1-amine;hydrochloride
CID 171230637
1-(3-bromothiophen-2-yl)-N-ethylundecan-1-amine
CID 115845930
(1R)-1-(3-methylthiophen-2-yl)pentan-1-amine
CID 55276293
1-(3-bromothiophen-2-yl)-2-methylsulfonylethanamine
CID 80534875
(1R)-1-(3-bromothiophen-2-yl)-2-methylsulfonylethanamine
CID 130055235
1-thiophen-2-ylundecan-1-amine
CID 63414388
1-thiophen-2-yloctan-1-amine
CID 22115201
ethyl (3S)-3-amino-3-(3-bromothiophen-2-yl)propanoate;hydrochloride
CID 171230640

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)tridecan-1-amine?
The IUPAC name of 1-(3-bromothiophen-2-yl)tridecan-1-amine (CID 115846566) is 1-(3-bromothiophen-2-yl)tridecan-1-amine.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)tridecan-1-amine?
The canonical SMILES for 1-(3-bromothiophen-2-yl)tridecan-1-amine is CCCCCCCCCCCCC(N)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)tridecan-1-amine?
The InChIKey is YSQHNNKMSXCLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30BrNS/c1-2-3-4-5-6-7-8-9-10-11-12-16(19)17-15(18)13-14-20-17/h13-14,16H,2-12,19H2,1H3.
What are the key properties of 1-(3-bromothiophen-2-yl)tridecan-1-amine?
1-(3-bromothiophen-2-yl)tridecan-1-amine has a molecular weight of 360.41 g/mol, XLogP of 6.82, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)tridecan-1-amine is sourced from PubChem (CID 115846566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).