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

C14H14Br2ClNS — CID 102831822

IUPAC1-(3-chlorophenyl)-N-[(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
SMILESCCC(NCc1cc(Br)c(Br)s1)c1cccc(Cl)c1
InChIInChI=1S/C14H14Br2ClNS/c1-2-13(9-4-3-5-10(17)6-9)18-8-11-7-12(15)14(16)19-11/h3-7,13,18H,2,8H2,1H3
InChIKeyNHQPUPCLZRPLMD-UHFFFAOYSA-N
MW423.60 g/mol
LogP6.17
Rot. Bonds5

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

1-(3-chlorophenyl)-N-[(4,5-dibromothiophen-2-yl)methyl]propan-1-amine (PubChem CID 102831822) has the molecular formula C14H14Br2ClNS and a molecular weight of 423.60 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[(4,5-dibromothiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
PubChem CID102831822
Molecular FormulaC14H14Br2ClNS
Molecular Weight423.60 g/mol
Exact Mass420.89
IUPAC Name1-(3-chlorophenyl)-N-[(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
SMILESCCC(NCc1cc(Br)c(Br)s1)c1cccc(Cl)c1
InChIInChI=1S/C14H14Br2ClNS/c1-2-13(9-4-3-5-10(17)6-9)18-8-11-7-12(15)14(16)19-11/h3-7,13,18H,2,8H2,1H3
InChIKeyNHQPUPCLZRPLMD-UHFFFAOYSA-N
XLogP6.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-1-(3-chlorophenyl)propan-1-amine
CID 43674094
1-(3-chlorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]propan-1-amine
CID 103717175
1-(3-chlorophenyl)-N-[(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 43674084
[4-[[1-(3-chlorophenyl)propylamino]methyl]phenyl]methanol
CID 103947369
2,4-dichloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol
CID 43674065
N-[(4,5-dibromothiophen-2-yl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 102834326
1-(3-chlorophenyl)-N-(thiadiazol-4-ylmethyl)propan-1-amine
CID 43674087
N-[1-(3-chlorophenyl)propyl]but-2-yn-1-amine
CID 115896884
1-(3-chlorophenyl)-N-methoxypropan-1-amine
CID 82707450
2-chloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol
CID 115904752
5-[[1-(3-chlorophenyl)propylamino]methyl]furan-3-carboxylic acid
CID 104608253
(1S)-1-(3-chlorophenyl)-N-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine
CID 125142718

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[(4,5-dibromothiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of 1-(3-chlorophenyl)-N-[(4,5-dibromothiophen-2-yl)methyl]propan-1-amine (CID 102831822) is 1-(3-chlorophenyl)-N-[(4,5-dibromothiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[(4,5-dibromothiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for 1-(3-chlorophenyl)-N-[(4,5-dibromothiophen-2-yl)methyl]propan-1-amine is CCC(NCc1cc(Br)c(Br)s1)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-N-[(4,5-dibromothiophen-2-yl)methyl]propan-1-amine?
The InChIKey is NHQPUPCLZRPLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2ClNS/c1-2-13(9-4-3-5-10(17)6-9)18-8-11-7-12(15)14(16)19-11/h3-7,13,18H,2,8H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-N-[(4,5-dibromothiophen-2-yl)methyl]propan-1-amine?
1-(3-chlorophenyl)-N-[(4,5-dibromothiophen-2-yl)methyl]propan-1-amine has a molecular weight of 423.60 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[(4,5-dibromothiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 102831822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).