N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine

C15H15BrClNS — CID 102831002

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESClc1sc(CNC2CCCc3ccccc32)cc1Br
InChIInChI=1S/C15H15BrClNS/c16-13-8-11(19-15(13)17)9-18-14-7-3-5-10-4-1-2-6-12(10)14/h1-2,4,6,8,14,18H,3,5,7,9H2
InChIKeyDGCXZKZYPSQNRG-UHFFFAOYSA-N
MW356.72 g/mol
LogP5.33
Rot. Bonds3

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 102831002) has the molecular formula C15H15BrClNS and a molecular weight of 356.72 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID102831002
Molecular FormulaC15H15BrClNS
Molecular Weight356.72 g/mol
Exact Mass354.98
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESClc1sc(CNC2CCCc3ccccc32)cc1Br
InChIInChI=1S/C15H15BrClNS/c16-13-8-11(19-15(13)17)9-18-14-7-3-5-10-4-1-2-6-12(10)14/h1-2,4,6,8,14,18H,3,5,7,9H2
InChIKeyDGCXZKZYPSQNRG-UHFFFAOYSA-N
XLogP5.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.72
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 102833135
2,6-dibromo-4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]phenol
CID 103602756
N-[(5-bromothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 43181898
5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]thiophene-2-carboxylic acid
CID 20890238
N-[(2,4,5-trimethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43220614
N-[(2,3,6-trichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43234580
N-[(2-chloro-4-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 106862360
N-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43079139
N-[(2-ethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 62391908
N-[(3-bromo-4-chlorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 83235273
4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]benzene-1,2,3-triol
CID 107730407
N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 3755839

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 102831002) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine is Clc1sc(CNC2CCCc3ccccc32)cc1Br.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is DGCXZKZYPSQNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNS/c16-13-8-11(19-15(13)17)9-18-14-7-3-5-10-4-1-2-6-12(10)14/h1-2,4,6,8,14,18H,3,5,7,9H2.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 356.72 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 102831002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).