N-[(4-bromo-3,5-dimethylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine

C17H22BrNS — CID 102834065

IUPACN-[(4-bromo-3,5-dimethylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(Br)c(C)c1)c1ccsc1C
InChIInChI=1S/C17H22BrNS/c1-5-7-19-17(15-6-8-20-13(15)4)14-9-11(2)16(18)12(3)10-14/h6,8-10,17,19H,5,7H2,1-4H3
InChIKeyZXOZGNIBQSKPCB-UHFFFAOYSA-N
MW352.34 g/mol
LogP5.52
Rot. Bonds5

About N-[(4-bromo-3,5-dimethylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine

N-[(4-bromo-3,5-dimethylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine (PubChem CID 102834065) has the molecular formula C17H22BrNS and a molecular weight of 352.34 g/mol. Its IUPAC name is N-[(4-bromo-3,5-dimethylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3,5-dimethylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
PubChem CID102834065
Molecular FormulaC17H22BrNS
Molecular Weight352.34 g/mol
Exact Mass351.07
IUPAC NameN-[(4-bromo-3,5-dimethylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(Br)c(C)c1)c1ccsc1C
InChIInChI=1S/C17H22BrNS/c1-5-7-19-17(15-6-8-20-13(15)4)14-9-11(2)16(18)12(3)10-14/h6,8-10,17,19H,5,7H2,1-4H3
InChIKeyZXOZGNIBQSKPCB-UHFFFAOYSA-N
XLogP5.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.34
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-3,5-dimethylphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 114330849
N-[(5-bromo-3-pyridinyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102833386
N-[(2-methylthiophen-3-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 102832783
N-[(3-methoxyphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102831680
N-[(4-bromo-3,5-dimethylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 114330791
N-[(2-chloro-4-methylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 106858921
N-[(2,5-difluorophenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102832497
N-[(3-bromothiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine
CID 65297026
N-[1-(4-bromo-3,5-dimethylphenyl)-2-(3-bromothiophen-2-yl)ethyl]propan-1-amine
CID 114330808
N-[(2-methoxyphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102831663
N-[(4-bromo-3,5-dimethylphenyl)-(3-bromofuran-2-yl)methyl]propan-1-amine
CID 114330770
N-[(2-chloro-3-fluorophenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102841296

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3,5-dimethylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-3,5-dimethylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine (CID 102834065) is N-[(4-bromo-3,5-dimethylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-3,5-dimethylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-3,5-dimethylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine is CCCNC(c1cc(C)c(Br)c(C)c1)c1ccsc1C.
What is the InChIKey of N-[(4-bromo-3,5-dimethylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine?
The InChIKey is ZXOZGNIBQSKPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNS/c1-5-7-19-17(15-6-8-20-13(15)4)14-9-11(2)16(18)12(3)10-14/h6,8-10,17,19H,5,7H2,1-4H3.
What are the key properties of N-[(4-bromo-3,5-dimethylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine?
N-[(4-bromo-3,5-dimethylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine has a molecular weight of 352.34 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3,5-dimethylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 102834065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).