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

C16H20BrNS — CID 107985069

IUPACN-[(2-bromo-3-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc(C)c1)c1cccc(C)c1Br
InChIInChI=1S/C16H20BrNS/c1-4-8-18-16(13-9-12(3)19-10-13)14-7-5-6-11(2)15(14)17/h5-7,9-10,16,18H,4,8H2,1-3H3
InChIKeyKQEFSYINYGXLAK-UHFFFAOYSA-N
MW338.31 g/mol
LogP5.22
Rot. Bonds5

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

N-[(2-bromo-3-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine (PubChem CID 107985069) has the molecular formula C16H20BrNS and a molecular weight of 338.31 g/mol. Its IUPAC name is N-[(2-bromo-3-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-3-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
PubChem CID107985069
Molecular FormulaC16H20BrNS
Molecular Weight338.31 g/mol
Exact Mass337.05
IUPAC NameN-[(2-bromo-3-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc(C)c1)c1cccc(C)c1Br
InChIInChI=1S/C16H20BrNS/c1-4-8-18-16(13-9-12(3)19-10-13)14-7-5-6-11(2)15(14)17/h5-7,9-10,16,18H,4,8H2,1-3H3
InChIKeyKQEFSYINYGXLAK-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-[(5-bromo-2-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 104991139
N-[(2-methylsulfanylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 104991415
N-[(2-bromo-3-methylphenyl)-(3-chloro-4-methylphenyl)methyl]propan-1-amine
CID 107985618
N-[(5-methylthiophen-3-yl)-quinolin-8-ylmethyl]propan-1-amine
CID 105155523
N-[(2,4-dimethylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 104991554
N-[(2-bromo-3-methylphenyl)-(furan-3-yl)methyl]propan-1-amine
CID 114024207
N-[(2-bromo-4-chlorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 107993607
N-[(5-bromo-2-fluorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 114894983
N-[(6-methyl-2-pyridinyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 65104755
N-[(5-methylthiophen-3-yl)-thiophen-3-ylmethyl]propan-1-amine
CID 65104445
N-[(5-bromothiophen-3-yl)-(2,3-dichlorophenyl)methyl]propan-1-amine
CID 105141905
N-[1-(2-bromo-3-methylphenyl)ethyl]propan-1-amine
CID 107984713

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-bromo-3-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine (CID 107985069) is N-[(2-bromo-3-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-bromo-3-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-bromo-3-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine is CCCNC(c1csc(C)c1)c1cccc(C)c1Br.
What is the InChIKey of N-[(2-bromo-3-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine?
The InChIKey is KQEFSYINYGXLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNS/c1-4-8-18-16(13-9-12(3)19-10-13)14-7-5-6-11(2)15(14)17/h5-7,9-10,16,18H,4,8H2,1-3H3.
What are the key properties of N-[(2-bromo-3-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine?
N-[(2-bromo-3-methylphenyl)-(5-methylthiophen-3-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-[(2-bromo-3-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 107985069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).