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

C17H22BrNS — CID 65429324

IUPACN-[3-(4-bromothiophen-2-yl)-2-phenylpropyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC(Cc1cc(Br)cs1)c1ccccc1
InChIInChI=1S/C17H22BrNS/c1-13(2)10-19-11-15(14-6-4-3-5-7-14)8-17-9-16(18)12-20-17/h3-7,9,12-13,15,19H,8,10-11H2,1-2H3
InChIKeyYJXNXLBHBYIIEE-UHFFFAOYSA-N
MW352.34 g/mol
LogP5.08
Rot. Bonds7

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

N-[3-(4-bromothiophen-2-yl)-2-phenylpropyl]-2-methylpropan-1-amine (PubChem CID 65429324) has the molecular formula C17H22BrNS and a molecular weight of 352.34 g/mol. Its IUPAC name is N-[3-(4-bromothiophen-2-yl)-2-phenylpropyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[3-(4-bromothiophen-2-yl)-2-phenylpropyl]-2-methylpropan-1-amine
PubChem CID65429324
Molecular FormulaC17H22BrNS
Molecular Weight352.34 g/mol
Exact Mass351.07
IUPAC NameN-[3-(4-bromothiophen-2-yl)-2-phenylpropyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC(Cc1cc(Br)cs1)c1ccccc1
InChIInChI=1S/C17H22BrNS/c1-13(2)10-19-11-15(14-6-4-3-5-7-14)8-17-9-16(18)12-20-17/h3-7,9,12-13,15,19H,8,10-11H2,1-2H3
InChIKeyYJXNXLBHBYIIEE-UHFFFAOYSA-N
XLogP5.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.34
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-(4-bromothiophen-2-yl)-2-(3-fluorophenyl)propyl]-2-methylpropan-1-amine
CID 79432215
2-benzyl-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)propan-1-amine
CID 63496906
2-(3-bromophenyl)-3-(4-bromothiophen-2-yl)-N-propan-2-ylpropan-1-amine
CID 79443581
2-(3-bromophenyl)-3-(4-bromothiophen-2-yl)-N-(2-methoxyethyl)propan-1-amine
CID 79431151
N-[3-(5-bromo-2-pyridinyl)-2-phenylpropyl]-2-methylpropan-1-amine
CID 104810744
1-(4-bromothiophen-2-yl)-3-phenylbutan-2-ol
CID 65149345
N-[2-(3-bromophenyl)-3-(4-bromothiophen-2-yl)propyl]-2-methylpropan-2-amine
CID 79430849
3-(2-methylpropylamino)-2-phenylpropan-1-ol
CID 115876691
N-[3-(2-ethylpyrazol-3-yl)-2-phenylpropyl]-2-methylpropan-1-amine
CID 81027901
2-[(4-bromothiophen-2-yl)methyl]-N,3,3-trimethylbutan-1-amine
CID 83139108
N-[2-(3-fluorophenyl)-3-(1,3-thiazol-5-yl)propyl]-2-methylpropan-1-amine
CID 115979461
N-[2-(4-fluorophenyl)-3-thiophen-2-ylpropyl]-2-methylpropan-1-amine
CID 79437960

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromothiophen-2-yl)-2-phenylpropyl]-2-methylpropan-1-amine?
The IUPAC name of N-[3-(4-bromothiophen-2-yl)-2-phenylpropyl]-2-methylpropan-1-amine (CID 65429324) is N-[3-(4-bromothiophen-2-yl)-2-phenylpropyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[3-(4-bromothiophen-2-yl)-2-phenylpropyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[3-(4-bromothiophen-2-yl)-2-phenylpropyl]-2-methylpropan-1-amine is CC(C)CNCC(Cc1cc(Br)cs1)c1ccccc1.
What is the InChIKey of N-[3-(4-bromothiophen-2-yl)-2-phenylpropyl]-2-methylpropan-1-amine?
The InChIKey is YJXNXLBHBYIIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNS/c1-13(2)10-19-11-15(14-6-4-3-5-7-14)8-17-9-16(18)12-20-17/h3-7,9,12-13,15,19H,8,10-11H2,1-2H3.
What are the key properties of N-[3-(4-bromothiophen-2-yl)-2-phenylpropyl]-2-methylpropan-1-amine?
N-[3-(4-bromothiophen-2-yl)-2-phenylpropyl]-2-methylpropan-1-amine has a molecular weight of 352.34 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromothiophen-2-yl)-2-phenylpropyl]-2-methylpropan-1-amine is sourced from PubChem (CID 65429324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).