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

C15H17BrClNS — CID 105010546

IUPACN-[(4-bromothiophen-3-yl)-(3-chloro-5-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)cc(Cl)c1)c1cscc1Br
InChIInChI=1S/C15H17BrClNS/c1-3-4-18-15(13-8-19-9-14(13)16)11-5-10(2)6-12(17)7-11/h5-9,15,18H,3-4H2,1-2H3
InChIKeyZVPSDGVHOYMNPW-UHFFFAOYSA-N
MW358.73 g/mol
LogP5.56
Rot. Bonds5

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

N-[(4-bromothiophen-3-yl)-(3-chloro-5-methylphenyl)methyl]propan-1-amine (PubChem CID 105010546) has the molecular formula C15H17BrClNS and a molecular weight of 358.73 g/mol. Its IUPAC name is N-[(4-bromothiophen-3-yl)-(3-chloro-5-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-3-yl)-(3-chloro-5-methylphenyl)methyl]propan-1-amine
PubChem CID105010546
Molecular FormulaC15H17BrClNS
Molecular Weight358.73 g/mol
Exact Mass357.00
IUPAC NameN-[(4-bromothiophen-3-yl)-(3-chloro-5-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)cc(Cl)c1)c1cscc1Br
InChIInChI=1S/C15H17BrClNS/c1-3-4-18-15(13-8-19-9-14(13)16)11-5-10(2)6-12(17)7-11/h5-9,15,18H,3-4H2,1-2H3
InChIKeyZVPSDGVHOYMNPW-UHFFFAOYSA-N
XLogP5.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.73
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromothiophen-3-yl)-(2,4-dichlorophenyl)methyl]propan-1-amine
CID 105010601
N-[(4-bromothiophen-3-yl)-(3,4-difluorophenyl)methyl]propan-1-amine
CID 79596511
N-[(4-bromothiophen-3-yl)-phenylmethyl]propan-1-amine
CID 79595968
N-[(3-chloro-5-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 104991233
N-[(4-bromothiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
CID 107968705
(4-bromothiophen-3-yl)-(3-chloro-5-methylphenyl)methanol
CID 115820132
N-[(3-chloro-5-methylphenyl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 105016393
1-(4-bromothiophen-3-yl)-1-(3,5-dichlorophenyl)-N-methylmethanamine
CID 105010884
N-[(5-bromofuran-2-yl)-(3-chloro-5-methylphenyl)methyl]propan-1-amine
CID 81323088
N-[(3-chloro-5-methylphenyl)-(2-methoxyphenyl)methyl]propan-1-amine
CID 115792668
N-[(3-bromo-4-methoxyphenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine
CID 105010525
N-[(4-bromo-2-fluorophenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine
CID 114906757

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-3-yl)-(3-chloro-5-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromothiophen-3-yl)-(3-chloro-5-methylphenyl)methyl]propan-1-amine (CID 105010546) is N-[(4-bromothiophen-3-yl)-(3-chloro-5-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromothiophen-3-yl)-(3-chloro-5-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromothiophen-3-yl)-(3-chloro-5-methylphenyl)methyl]propan-1-amine is CCCNC(c1cc(C)cc(Cl)c1)c1cscc1Br.
What is the InChIKey of N-[(4-bromothiophen-3-yl)-(3-chloro-5-methylphenyl)methyl]propan-1-amine?
The InChIKey is ZVPSDGVHOYMNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClNS/c1-3-4-18-15(13-8-19-9-14(13)16)11-5-10(2)6-12(17)7-11/h5-9,15,18H,3-4H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-3-yl)-(3-chloro-5-methylphenyl)methyl]propan-1-amine?
N-[(4-bromothiophen-3-yl)-(3-chloro-5-methylphenyl)methyl]propan-1-amine has a molecular weight of 358.73 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-3-yl)-(3-chloro-5-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 105010546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).