N-[1-(4-bromothiophen-2-yl)ethyl]-4-pentylaniline

C17H22BrNS — CID 107353898

IUPACN-[1-(4-bromothiophen-2-yl)ethyl]-4-pentylaniline
SMILESCCCCCc1ccc(NC(C)c2cc(Br)cs2)cc1
InChIInChI=1S/C17H22BrNS/c1-3-4-5-6-14-7-9-16(10-8-14)19-13(2)17-11-15(18)12-20-17/h7-13,19H,3-6H2,1-2H3
InChIKeyAZQIFVOVBUIURV-UHFFFAOYSA-N
MW352.34 g/mol
LogP6.42
Rot. Bonds7

About N-[1-(4-bromothiophen-2-yl)ethyl]-4-pentylaniline

N-[1-(4-bromothiophen-2-yl)ethyl]-4-pentylaniline (PubChem CID 107353898) has the molecular formula C17H22BrNS and a molecular weight of 352.34 g/mol. Its IUPAC name is N-[1-(4-bromothiophen-2-yl)ethyl]-4-pentylaniline.

Molecular Properties

Compound NameN-[1-(4-bromothiophen-2-yl)ethyl]-4-pentylaniline
PubChem CID107353898
Molecular FormulaC17H22BrNS
Molecular Weight352.34 g/mol
Exact Mass351.07
IUPAC NameN-[1-(4-bromothiophen-2-yl)ethyl]-4-pentylaniline
SMILESCCCCCc1ccc(NC(C)c2cc(Br)cs2)cc1
InChIInChI=1S/C17H22BrNS/c1-3-4-5-6-14-7-9-16(10-8-14)19-13(2)17-11-15(18)12-20-17/h7-13,19H,3-6H2,1-2H3
InChIKeyAZQIFVOVBUIURV-UHFFFAOYSA-N
XLogP6.42
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 ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-bromothiophen-2-yl)ethyl]-4-propoxyaniline
CID 107354355
ethyl N-[4-[1-(4-bromothiophen-2-yl)ethylamino]phenyl]carbamate
CID 107167756
N-[1-(4-bromothiophen-2-yl)ethyl]-2-propylaniline
CID 107354041
N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 107353846
N-heptan-4-yl-4-pentylaniline
CID 63421629
N-[1-(4-bromothiophen-2-yl)ethyl]-2,2-dimethylheptan-1-amine
CID 107354449
4-N-[1-(4-bromothiophen-2-yl)ethyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
CID 107354291
N-(3-methylpentan-2-yl)-4-pentylaniline
CID 43103147
4-butyl-N-[1-(4-ethylphenyl)ethyl]aniline
CID 43100000
4-butyl-N-(2-methyl-1-thiophen-2-ylpropyl)aniline
CID 43769722
4-butyl-N-[1-(3,4-dimethylphenyl)ethyl]aniline
CID 43093915
1-bromo-4-tetradecylbenzene
CID 71337489

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-4-pentylaniline?
The IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-4-pentylaniline (CID 107353898) is N-[1-(4-bromothiophen-2-yl)ethyl]-4-pentylaniline.
What is the SMILES notation for N-[1-(4-bromothiophen-2-yl)ethyl]-4-pentylaniline?
The canonical SMILES for N-[1-(4-bromothiophen-2-yl)ethyl]-4-pentylaniline is CCCCCc1ccc(NC(C)c2cc(Br)cs2)cc1.
What is the InChIKey of N-[1-(4-bromothiophen-2-yl)ethyl]-4-pentylaniline?
The InChIKey is AZQIFVOVBUIURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNS/c1-3-4-5-6-14-7-9-16(10-8-14)19-13(2)17-11-15(18)12-20-17/h7-13,19H,3-6H2,1-2H3.
What are the key properties of N-[1-(4-bromothiophen-2-yl)ethyl]-4-pentylaniline?
N-[1-(4-bromothiophen-2-yl)ethyl]-4-pentylaniline has a molecular weight of 352.34 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromothiophen-2-yl)ethyl]-4-pentylaniline is sourced from PubChem (CID 107353898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).