N-[(3-chloro-2-methylphenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine

C15H16Br2ClNS — CID 107096598

IUPACN-[(3-chloro-2-methylphenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)c(Br)s1)c1cccc(Cl)c1C
InChIInChI=1S/C15H16Br2ClNS/c1-3-7-19-14(13-8-11(16)15(17)20-13)10-5-4-6-12(18)9(10)2/h4-6,8,14,19H,3,7H2,1-2H3
InChIKeyJNDDMZDFACLYPY-UHFFFAOYSA-N
MW437.63 g/mol
LogP6.32
Rot. Bonds5

About N-[(3-chloro-2-methylphenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine

N-[(3-chloro-2-methylphenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine (PubChem CID 107096598) has the molecular formula C15H16Br2ClNS and a molecular weight of 437.63 g/mol. Its IUPAC name is N-[(3-chloro-2-methylphenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-2-methylphenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
PubChem CID107096598
Molecular FormulaC15H16Br2ClNS
Molecular Weight437.63 g/mol
Exact Mass434.91
IUPAC NameN-[(3-chloro-2-methylphenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)c(Br)s1)c1cccc(Cl)c1C
InChIInChI=1S/C15H16Br2ClNS/c1-3-7-19-14(13-8-11(16)15(17)20-13)10-5-4-6-12(18)9(10)2/h4-6,8,14,19H,3,7H2,1-2H3
InChIKeyJNDDMZDFACLYPY-UHFFFAOYSA-N
XLogP6.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromothiophen-2-yl)-(3-chloro-2-methylphenyl)methyl]propan-1-amine
CID 107096496
N-[(5-bromo-2-methylthiophen-3-yl)-(3-chloro-2-methylphenyl)methyl]propan-1-amine
CID 107096564
N-[(4,5-dibromothiophen-2-yl)-(2-fluorophenyl)methyl]propan-1-amine
CID 80535409
N-[(5-bromo-4-methylthiophen-2-yl)-(2-bromophenyl)methyl]propan-1-amine
CID 79992525
N-[(4,5-dibromothiophen-2-yl)-(2-ethoxyphenyl)methyl]propan-1-amine
CID 80532533
N-[(3-chloro-2-methylphenyl)-(2-chlorophenyl)methyl]propan-1-amine
CID 107102062
N-[(3-chloro-2-methylphenyl)-(2,3-dimethylphenyl)methyl]propan-1-amine
CID 107102258
N-[(4,5-dibromothiophen-2-yl)-(2,6-difluorophenyl)methyl]propan-1-amine
CID 80534014
N-[(4,5-dibromothiophen-2-yl)-(2,6-dichlorophenyl)methyl]ethanamine
CID 80533967
N-[(5-bromo-4-methylthiophen-2-yl)-(2-chloro-6-fluorophenyl)methyl]propan-1-amine
CID 79991025
N-[(4-chloro-3-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 107998849
N-[(4,5-dibromothiophen-2-yl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 81155911

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-methylphenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chloro-2-methylphenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine (CID 107096598) is N-[(3-chloro-2-methylphenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chloro-2-methylphenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chloro-2-methylphenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine is CCCNC(c1cc(Br)c(Br)s1)c1cccc(Cl)c1C.
What is the InChIKey of N-[(3-chloro-2-methylphenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine?
The InChIKey is JNDDMZDFACLYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2ClNS/c1-3-7-19-14(13-8-11(16)15(17)20-13)10-5-4-6-12(18)9(10)2/h4-6,8,14,19H,3,7H2,1-2H3.
What are the key properties of N-[(3-chloro-2-methylphenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine?
N-[(3-chloro-2-methylphenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine has a molecular weight of 437.63 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-methylphenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 107096598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).