2-[(3-bromothiophen-2-yl)methyl]-3-(4-chlorophenyl)-N-propan-2-ylpropan-1-amine

C17H21BrClNS — CID 63523324

IUPAC2-[(3-bromothiophen-2-yl)methyl]-3-(4-chlorophenyl)-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCC(Cc1ccc(Cl)cc1)Cc1sccc1Br
InChIInChI=1S/C17H21BrClNS/c1-12(2)20-11-14(10-17-16(18)7-8-21-17)9-13-3-5-15(19)6-4-13/h3-8,12,14,20H,9-11H2,1-2H3
InChIKeyQAKFTRZPONEEQH-UHFFFAOYSA-N
MW386.79 g/mol
LogP5.56
Rot. Bonds7

About 2-[(3-bromothiophen-2-yl)methyl]-3-(4-chlorophenyl)-N-propan-2-ylpropan-1-amine

2-[(3-bromothiophen-2-yl)methyl]-3-(4-chlorophenyl)-N-propan-2-ylpropan-1-amine (PubChem CID 63523324) has the molecular formula C17H21BrClNS and a molecular weight of 386.79 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)methyl]-3-(4-chlorophenyl)-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)methyl]-3-(4-chlorophenyl)-N-propan-2-ylpropan-1-amine
PubChem CID63523324
Molecular FormulaC17H21BrClNS
Molecular Weight386.79 g/mol
Exact Mass385.03
IUPAC Name2-[(3-bromothiophen-2-yl)methyl]-3-(4-chlorophenyl)-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCC(Cc1ccc(Cl)cc1)Cc1sccc1Br
InChIInChI=1S/C17H21BrClNS/c1-12(2)20-11-14(10-17-16(18)7-8-21-17)9-13-3-5-15(19)6-4-13/h3-8,12,14,20H,9-11H2,1-2H3
InChIKeyQAKFTRZPONEEQH-UHFFFAOYSA-N
XLogP5.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.79
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromothiophen-2-yl)methyl]-3-(4-chlorophenyl)-N-methylpropan-1-amine
CID 63521712
2-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-(4-methylphenyl)propan-1-amine
CID 63522590
2-[(4-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 62529324
2-[(4-chlorophenyl)methyl]-N-propan-2-yl-3-trimethylsilylpropan-1-amine
CID 106323200
3-bromo-2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]thiophene
CID 66042276
N-[3-(3-bromothiophen-2-yl)-2-(4-chlorophenyl)propyl]-2-methylpropan-1-amine
CID 79432398
2-[(4-chlorophenyl)methyl]-4-methoxy-N-propan-2-ylbutan-1-amine
CID 55135216
3-bromo-2-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]thiophene
CID 66035034
2-[(4-chlorophenyl)methyl]-N-propan-2-ylheptan-1-amine
CID 63520826
2-(2-bromophenyl)-3-(3-bromothiophen-2-yl)-N-propan-2-ylpropan-1-amine
CID 79448483
2-[(4-chlorophenyl)methyl]-N-propan-2-ylnonan-1-amine
CID 63523502
2-[(4-chlorophenyl)methyl]-4-ethylsulfonyl-N-propan-2-ylbutan-1-amine
CID 62515746

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophen-2-yl)methyl]-3-(4-chlorophenyl)-N-propan-2-ylpropan-1-amine?
The IUPAC name of 2-[(3-bromothiophen-2-yl)methyl]-3-(4-chlorophenyl)-N-propan-2-ylpropan-1-amine (CID 63523324) is 2-[(3-bromothiophen-2-yl)methyl]-3-(4-chlorophenyl)-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)methyl]-3-(4-chlorophenyl)-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)methyl]-3-(4-chlorophenyl)-N-propan-2-ylpropan-1-amine is CC(C)NCC(Cc1ccc(Cl)cc1)Cc1sccc1Br.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)methyl]-3-(4-chlorophenyl)-N-propan-2-ylpropan-1-amine?
The InChIKey is QAKFTRZPONEEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrClNS/c1-12(2)20-11-14(10-17-16(18)7-8-21-17)9-13-3-5-15(19)6-4-13/h3-8,12,14,20H,9-11H2,1-2H3.
What are the key properties of 2-[(3-bromothiophen-2-yl)methyl]-3-(4-chlorophenyl)-N-propan-2-ylpropan-1-amine?
2-[(3-bromothiophen-2-yl)methyl]-3-(4-chlorophenyl)-N-propan-2-ylpropan-1-amine has a molecular weight of 386.79 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophen-2-yl)methyl]-3-(4-chlorophenyl)-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 63523324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).