N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylcycloheptan-1-amine

C14H22BrNS — CID 102836225

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylcycloheptan-1-amine
SMILESCc1sc(CNC2CCCCCC2C)cc1Br
InChIInChI=1S/C14H22BrNS/c1-10-6-4-3-5-7-14(10)16-9-12-8-13(15)11(2)17-12/h8,10,14,16H,3-7,9H2,1-2H3
InChIKeyQXHPZNROFHZJMX-UHFFFAOYSA-N
MW316.31 g/mol
LogP4.88
Rot. Bonds3

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylcycloheptan-1-amine

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylcycloheptan-1-amine (PubChem CID 102836225) has the molecular formula C14H22BrNS and a molecular weight of 316.31 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylcycloheptan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylcycloheptan-1-amine
PubChem CID102836225
Molecular FormulaC14H22BrNS
Molecular Weight316.31 g/mol
Exact Mass315.07
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylcycloheptan-1-amine
SMILESCc1sc(CNC2CCCCCC2C)cc1Br
InChIInChI=1S/C14H22BrNS/c1-10-6-4-3-5-7-14(10)16-9-12-8-13(15)11(2)17-12/h8,10,14,16H,3-7,9H2,1-2H3
InChIKeyQXHPZNROFHZJMX-UHFFFAOYSA-N
XLogP4.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylsulfanylcyclohexan-1-amine
CID 114122323
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylcyclobutan-1-amine
CID 130171661
trans-(1S,2S)-N-[(4-bromothiophen-2-yl)methyl]-2-methylcyclopentan-1-amine
CID 95377382
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-ethylcyclohexan-1-amine
CID 65246386
cis-(1R,2S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylcyclohexan-1-amine
CID 743571
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-2-yl)methanamine
CID 102835096
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-amine
CID 114008920
N-[2-(4-bromo-5-methylthiophen-2-yl)ethyl]cyclopropanamine
CID 102844899
N-[(4,5-dibromothiophen-2-yl)methyl]-2-methoxycyclopentan-1-amine
CID 102835320
N-[(3-bromophenyl)methyl]-2-methylcyclohexan-1-amine
CID 43178720
5-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-methylpiperidin-2-one
CID 102836038
N-[(4-bromo-5-methylthiophen-2-yl)methyl]pyrrol-1-amine
CID 102836378

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylcycloheptan-1-amine?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylcycloheptan-1-amine (CID 102836225) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylcycloheptan-1-amine.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylcycloheptan-1-amine?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylcycloheptan-1-amine is Cc1sc(CNC2CCCCCC2C)cc1Br.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylcycloheptan-1-amine?
The InChIKey is QXHPZNROFHZJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNS/c1-10-6-4-3-5-7-14(10)16-9-12-8-13(15)11(2)17-12/h8,10,14,16H,3-7,9H2,1-2H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylcycloheptan-1-amine?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylcycloheptan-1-amine has a molecular weight of 316.31 g/mol, XLogP of 4.88, 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-methylthiophen-2-yl)methyl]-2-methylcycloheptan-1-amine is sourced from PubChem (CID 102836225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).