N-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine

C17H22BrNS — CID 43740502

IUPACN-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine
SMILESCC(C)(C)CC(NCc1cc(Br)cs1)c1ccccc1
InChIInChI=1S/C17H22BrNS/c1-17(2,3)10-16(13-7-5-4-6-8-13)19-11-15-9-14(18)12-20-15/h4-9,12,16,19H,10-11H2,1-3H3
InChIKeyFTTVMHNQSZURMZ-UHFFFAOYSA-N
MW352.34 g/mol
LogP5.78
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine

N-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine (PubChem CID 43740502) has the molecular formula C17H22BrNS and a molecular weight of 352.34 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine
PubChem CID43740502
Molecular FormulaC17H22BrNS
Molecular Weight352.34 g/mol
Exact Mass351.07
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine
SMILESCC(C)(C)CC(NCc1cc(Br)cs1)c1ccccc1
InChIInChI=1S/C17H22BrNS/c1-17(2,3)10-16(13-7-5-4-6-8-13)19-11-15-9-14(18)12-20-15/h4-9,12,16,19H,10-11H2,1-3H3
InChIKeyFTTVMHNQSZURMZ-UHFFFAOYSA-N
XLogP5.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.34
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-1-phenyl-N-(1,3-thiazol-5-ylmethyl)butan-1-amine
CID 55109666
1-[(2R)-2-[(4-bromothiophen-2-yl)methylamino]-2-phenylethyl]pyrrolidin-2-one
CID 94154273
N-[(4-bromothiophen-2-yl)methyl]-1-(3-chlorophenyl)propan-1-amine
CID 43674094
N-[(4-bromothiophen-2-yl)methyl]-1-phenylpropan-2-amine
CID 63010902
(2S)-2-[(4-bromothiophen-2-yl)methylamino]-2-phenylacetamide
CID 94192857
3,3-dimethyl-1-phenyl-N-(1,3-thiazol-4-ylmethyl)butan-1-amine
CID 61168873
N-(furan-3-ylmethyl)-3,3-dimethyl-1-phenylbutan-1-amine
CID 63001796
N-[(2-chlorophenyl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine
CID 43740426
(2R)-N-[(4-bromothiophen-2-yl)methyl]-4-phenylbutan-2-amine
CID 28833188
N-[(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine
CID 60780951
5-bromo-N-(3,3-dimethyl-1-phenylbutyl)thiophene-3-carboxamide
CID 63524050
N-[(4-bromothiophen-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 43223829

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine (CID 43740502) is N-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine is CC(C)(C)CC(NCc1cc(Br)cs1)c1ccccc1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine?
The InChIKey is FTTVMHNQSZURMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNS/c1-17(2,3)10-16(13-7-5-4-6-8-13)19-11-15-9-14(18)12-20-15/h4-9,12,16,19H,10-11H2,1-3H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine?
N-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine has a molecular weight of 352.34 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine is sourced from PubChem (CID 43740502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).