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

C16H20BrNS — CID 81472156

IUPACN-[(3-bromo-4-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)c(Br)c1)c1ccc(C)s1
InChIInChI=1S/C16H20BrNS/c1-4-9-18-16(15-8-6-12(3)19-15)13-7-5-11(2)14(17)10-13/h5-8,10,16,18H,4,9H2,1-3H3
InChIKeyPYBKTJTXOOUHRH-UHFFFAOYSA-N
MW338.31 g/mol
LogP5.22
Rot. Bonds5

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

N-[(3-bromo-4-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 81472156) has the molecular formula C16H20BrNS and a molecular weight of 338.31 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
PubChem CID81472156
Molecular FormulaC16H20BrNS
Molecular Weight338.31 g/mol
Exact Mass337.05
IUPAC NameN-[(3-bromo-4-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)c(Br)c1)c1ccc(C)s1
InChIInChI=1S/C16H20BrNS/c1-4-9-18-16(15-8-6-12(3)19-15)13-7-5-11(2)14(17)10-13/h5-8,10,16,18H,4,9H2,1-3H3
InChIKeyPYBKTJTXOOUHRH-UHFFFAOYSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.31
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-5-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 104851227
N-[(5-methylthiophen-2-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methyl]propan-1-amine
CID 43494255
N-[(2-bromo-5-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 81109636
2-[bromo-(3-bromo-4-methylphenyl)methyl]-5-methylthiophene
CID 81476406
N-[(3-bromo-4-methylphenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine
CID 81457977
N-[(3-bromo-4-methoxyphenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 43493838
N-[(3-bromo-4-fluorophenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine
CID 79746861
N-[(2,4-dimethylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 43494187
N-[(5-fluoro-2-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 63048599
N-[(3-bromo-4-methylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103135450
N-[(3-bromo-4-ethoxyphenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine
CID 104657731
N-[(3-bromo-5-chloro-2-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 43494050

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-4-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine (CID 81472156) is N-[(3-bromo-4-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine is CCCNC(c1ccc(C)c(Br)c1)c1ccc(C)s1.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine?
The InChIKey is PYBKTJTXOOUHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNS/c1-4-9-18-16(15-8-6-12(3)19-15)13-7-5-11(2)14(17)10-13/h5-8,10,16,18H,4,9H2,1-3H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine?
N-[(3-bromo-4-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine has a molecular weight of 338.31 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 81472156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).