N-[3-(3-bromothiophen-2-yl)-2-(4-chlorophenyl)propyl]-2-methylpropan-1-amine

C17H21BrClNS — CID 79432398

IUPACN-[3-(3-bromothiophen-2-yl)-2-(4-chlorophenyl)propyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC(Cc1sccc1Br)c1ccc(Cl)cc1
InChIInChI=1S/C17H21BrClNS/c1-12(2)10-20-11-14(9-17-16(18)7-8-21-17)13-3-5-15(19)6-4-13/h3-8,12,14,20H,9-11H2,1-2H3
InChIKeyWYADKRVJYUDUHN-UHFFFAOYSA-N
MW386.79 g/mol
LogP5.74
Rot. Bonds7

About N-[3-(3-bromothiophen-2-yl)-2-(4-chlorophenyl)propyl]-2-methylpropan-1-amine

N-[3-(3-bromothiophen-2-yl)-2-(4-chlorophenyl)propyl]-2-methylpropan-1-amine (PubChem CID 79432398) has the molecular formula C17H21BrClNS and a molecular weight of 386.79 g/mol. Its IUPAC name is N-[3-(3-bromothiophen-2-yl)-2-(4-chlorophenyl)propyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[3-(3-bromothiophen-2-yl)-2-(4-chlorophenyl)propyl]-2-methylpropan-1-amine
PubChem CID79432398
Molecular FormulaC17H21BrClNS
Molecular Weight386.79 g/mol
Exact Mass385.03
IUPAC NameN-[3-(3-bromothiophen-2-yl)-2-(4-chlorophenyl)propyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC(Cc1sccc1Br)c1ccc(Cl)cc1
InChIInChI=1S/C17H21BrClNS/c1-12(2)10-20-11-14(9-17-16(18)7-8-21-17)13-3-5-15(19)6-4-13/h3-8,12,14,20H,9-11H2,1-2H3
InChIKeyWYADKRVJYUDUHN-UHFFFAOYSA-N
XLogP5.74
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 ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromothiophen-2-yl)-2-(3-chlorophenyl)-N-methylpropan-1-amine
CID 79442587
3-(3-bromothiophen-2-yl)-2-(3-chlorophenyl)-N-ethylpropan-1-amine
CID 79443317
3-(3-bromothiophen-2-yl)-2-phenyl-N-propylpropan-1-amine
CID 65431914
2-[(3-bromothiophen-2-yl)methyl]-3-(4-chlorophenyl)-N-methylpropan-1-amine
CID 63521712
2-(4-chlorophenyl)-N-(2-methylpropyl)butan-1-amine
CID 66436507
2-[(3-bromothiophen-2-yl)methyl]-3-(4-chlorophenyl)-N-propan-2-ylpropan-1-amine
CID 63523324
3-(3-bromothiophen-2-yl)-2,2-dimethyl-N-(2-methylpropyl)propan-1-amine
CID 62725350
N-[2-(4-chlorophenyl)-3-(furan-2-yl)propyl]-2-methylpropan-1-amine
CID 79438464
N-[2-(4-chlorophenyl)-3-ethoxypropyl]-2-methylpropan-1-amine
CID 103984798
3-bromo-2-[3-chloro-2-(4-fluorophenyl)propyl]thiophene
CID 79438641
2-(3-bromothiophen-2-yl)-1-(4-chloro-3-fluorophenyl)-N-methylethanamine
CID 107992805
2-[(3-bromothiophen-2-yl)methyl]-N,3,3-trimethylbutan-1-amine
CID 83138413

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-bromothiophen-2-yl)-2-(4-chlorophenyl)propyl]-2-methylpropan-1-amine?
The IUPAC name of N-[3-(3-bromothiophen-2-yl)-2-(4-chlorophenyl)propyl]-2-methylpropan-1-amine (CID 79432398) is N-[3-(3-bromothiophen-2-yl)-2-(4-chlorophenyl)propyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[3-(3-bromothiophen-2-yl)-2-(4-chlorophenyl)propyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[3-(3-bromothiophen-2-yl)-2-(4-chlorophenyl)propyl]-2-methylpropan-1-amine is CC(C)CNCC(Cc1sccc1Br)c1ccc(Cl)cc1.
What is the InChIKey of N-[3-(3-bromothiophen-2-yl)-2-(4-chlorophenyl)propyl]-2-methylpropan-1-amine?
The InChIKey is WYADKRVJYUDUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrClNS/c1-12(2)10-20-11-14(9-17-16(18)7-8-21-17)13-3-5-15(19)6-4-13/h3-8,12,14,20H,9-11H2,1-2H3.
What are the key properties of N-[3-(3-bromothiophen-2-yl)-2-(4-chlorophenyl)propyl]-2-methylpropan-1-amine?
N-[3-(3-bromothiophen-2-yl)-2-(4-chlorophenyl)propyl]-2-methylpropan-1-amine has a molecular weight of 386.79 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-bromothiophen-2-yl)-2-(4-chlorophenyl)propyl]-2-methylpropan-1-amine is sourced from PubChem (CID 79432398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).