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

C16H20BrNS — CID 104991139

IUPACN-[(5-bromo-2-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc(C)c1)c1cc(Br)ccc1C
InChIInChI=1S/C16H20BrNS/c1-4-7-18-16(13-8-12(3)19-10-13)15-9-14(17)6-5-11(15)2/h5-6,8-10,16,18H,4,7H2,1-3H3
InChIKeyWIGWMQUQSHLGPF-UHFFFAOYSA-N
MW338.31 g/mol
LogP5.22
Rot. Bonds5

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

N-[(5-bromo-2-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine (PubChem CID 104991139) has the molecular formula C16H20BrNS and a molecular weight of 338.31 g/mol. Its IUPAC name is N-[(5-bromo-2-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
PubChem CID104991139
Molecular FormulaC16H20BrNS
Molecular Weight338.31 g/mol
Exact Mass337.05
IUPAC NameN-[(5-bromo-2-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc(C)c1)c1cc(Br)ccc1C
InChIInChI=1S/C16H20BrNS/c1-4-7-18-16(13-8-12(3)19-10-13)15-9-14(17)6-5-11(15)2/h5-6,8-10,16,18H,4,7H2,1-3H3
InChIKeyWIGWMQUQSHLGPF-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-fluorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 114894983
N-[(2-bromo-3-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 107985069
N-[(2,4-dimethylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 104991554
N-[(2-bromo-4-chlorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 107993607
N-[(5-bromo-2-methylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 65307696
N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
CID 105167470
N-[(5-bromo-2-methoxyphenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
CID 107960800
N-[(2-methylsulfanylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 104991415
N-[(5-bromo-2-methylphenyl)-(3-ethylphenyl)methyl]propan-1-amine
CID 105018464
N-[(5-methylthiophen-3-yl)-thiophen-3-ylmethyl]propan-1-amine
CID 65104445
N-[(5-bromothiophen-3-yl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine
CID 105164352
N-[(3-methylfuran-2-yl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 104805742

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-2-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine (CID 104991139) is N-[(5-bromo-2-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-2-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine is CCCNC(c1csc(C)c1)c1cc(Br)ccc1C.
What is the InChIKey of N-[(5-bromo-2-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine?
The InChIKey is WIGWMQUQSHLGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNS/c1-4-7-18-16(13-8-12(3)19-10-13)15-9-14(17)6-5-11(15)2/h5-6,8-10,16,18H,4,7H2,1-3H3.
What are the key properties of N-[(5-bromo-2-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine?
N-[(5-bromo-2-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-[(5-bromo-2-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 104991139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).