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

C16H20BrNS — CID 104851227

IUPACN-[(3-bromo-5-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)cc(Br)c1)c1ccc(C)s1
InChIInChI=1S/C16H20BrNS/c1-4-7-18-16(15-6-5-12(3)19-15)13-8-11(2)9-14(17)10-13/h5-6,8-10,16,18H,4,7H2,1-3H3
InChIKeyAXDNVNJFKNRXEE-UHFFFAOYSA-N
MW338.31 g/mol
LogP5.22
Rot. Bonds5

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

N-[(3-bromo-5-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 104851227) has the molecular formula C16H20BrNS and a molecular weight of 338.31 g/mol. Its IUPAC name is N-[(3-bromo-5-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
PubChem CID104851227
Molecular FormulaC16H20BrNS
Molecular Weight338.31 g/mol
Exact Mass337.05
IUPAC NameN-[(3-bromo-5-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)cc(Br)c1)c1ccc(C)s1
InChIInChI=1S/C16H20BrNS/c1-4-7-18-16(15-6-5-12(3)19-15)13-8-11(2)9-14(17)10-13/h5-6,8-10,16,18H,4,7H2,1-3H3
InChIKeyAXDNVNJFKNRXEE-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)-(4-bromo-5-methylthiophen-2-yl)methyl]propan-1-amine
CID 102827845
N-[(3-bromo-4-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 81472156
N-[(2-bromo-5-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 81109636
N-[(3-bromo-5-methylphenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine
CID 104851374
N-[(5-methylthiophen-2-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methyl]propan-1-amine
CID 43494255
N-[(3-bromo-5-methylphenyl)-(furan-2-yl)methyl]propan-1-amine
CID 104851281
N-[(3-bromo-5-fluorophenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine
CID 43494301
N-[(2,4-dimethylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 43494187
(3-bromo-5-methylphenyl)-(5-methylthiophen-2-yl)methanamine
CID 104851096
1-(3-bromo-5-methylphenyl)-N-propylpropan-1-amine
CID 114979558
N-[(3,5-dimethylphenyl)-thiophen-2-ylmethyl]propan-1-amine
CID 43495957
N-[(5-methoxy-3-pyridinyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 105025951

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-5-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine (CID 104851227) is N-[(3-bromo-5-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-5-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine is CCCNC(c1cc(C)cc(Br)c1)c1ccc(C)s1.
What is the InChIKey of N-[(3-bromo-5-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine?
The InChIKey is AXDNVNJFKNRXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNS/c1-4-7-18-16(15-6-5-12(3)19-15)13-8-11(2)9-14(17)10-13/h5-6,8-10,16,18H,4,7H2,1-3H3.
What are the key properties of N-[(3-bromo-5-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine?
N-[(3-bromo-5-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-5-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 104851227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).