2-[1-[(4-bromo-2-ethylanilino)methyl]cyclopropyl]acetonitrile

C14H17BrN2 — CID 81292455

IUPAC2-[1-[(4-bromo-2-ethylanilino)methyl]cyclopropyl]acetonitrile
SMILESCCc1cc(Br)ccc1NCC1(CC#N)CC1
InChIInChI=1S/C14H17BrN2/c1-2-11-9-12(15)3-4-13(11)17-10-14(5-6-14)7-8-16/h3-4,9,17H,2,5-7,10H2,1H3
InChIKeyCXCPYYSNRYPWQM-UHFFFAOYSA-N
MW293.21 g/mol
LogP4.12
Rot. Bonds5

About 2-[1-[(4-bromo-2-ethylanilino)methyl]cyclopropyl]acetonitrile

2-[1-[(4-bromo-2-ethylanilino)methyl]cyclopropyl]acetonitrile (PubChem CID 81292455) has the molecular formula C14H17BrN2 and a molecular weight of 293.21 g/mol. Its IUPAC name is 2-[1-[(4-bromo-2-ethylanilino)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(4-bromo-2-ethylanilino)methyl]cyclopropyl]acetonitrile
PubChem CID81292455
Molecular FormulaC14H17BrN2
Molecular Weight293.21 g/mol
Exact Mass292.06
IUPAC Name2-[1-[(4-bromo-2-ethylanilino)methyl]cyclopropyl]acetonitrile
SMILESCCc1cc(Br)ccc1NCC1(CC#N)CC1
InChIInChI=1S/C14H17BrN2/c1-2-11-9-12(15)3-4-13(11)17-10-14(5-6-14)7-8-16/h3-4,9,17H,2,5-7,10H2,1H3
InChIKeyCXCPYYSNRYPWQM-UHFFFAOYSA-N
XLogP4.12
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.21
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[(2-propylanilino)methyl]cyclopropyl]acetonitrile
CID 65496250
[2-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-methylphenyl]carbamic acid
CID 174198271
2-[1-[(2-bromo-5-fluoroanilino)methyl]cyclopropyl]acetonitrile
CID 107635993
N-(4-bromo-2-ethylphenyl)-1-cyanomethanesulfonamide
CID 81291679
4-bromo-2-ethyl-N-prop-2-ynylaniline
CID 80979330
2-[1-[(4-ethylanilino)methyl]cyclopropyl]acetonitrile
CID 65480751
4-(4-bromo-2-ethylanilino)-2,2-dimethylbutanenitrile
CID 81292133
2-[1-[(5-chloro-2-methylanilino)methyl]cyclopropyl]acetonitrile
CID 65479940
2-[1-[(5-chloro-2-fluoroanilino)methyl]cyclopropyl]acetonitrile
CID 65479769
2-[1-[[(2-ethylphenyl)methylamino]methyl]cyclopropyl]acetonitrile
CID 65497124
4-bromo-2-ethyl-N-(2-methylpropyl)aniline
CID 81292281
4-bromo-N-butyl-2-ethylaniline
CID 81291753

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromo-2-ethylanilino)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(4-bromo-2-ethylanilino)methyl]cyclopropyl]acetonitrile (CID 81292455) is 2-[1-[(4-bromo-2-ethylanilino)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(4-bromo-2-ethylanilino)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(4-bromo-2-ethylanilino)methyl]cyclopropyl]acetonitrile is CCc1cc(Br)ccc1NCC1(CC#N)CC1.
What is the InChIKey of 2-[1-[(4-bromo-2-ethylanilino)methyl]cyclopropyl]acetonitrile?
The InChIKey is CXCPYYSNRYPWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2/c1-2-11-9-12(15)3-4-13(11)17-10-14(5-6-14)7-8-16/h3-4,9,17H,2,5-7,10H2,1H3.
What are the key properties of 2-[1-[(4-bromo-2-ethylanilino)methyl]cyclopropyl]acetonitrile?
2-[1-[(4-bromo-2-ethylanilino)methyl]cyclopropyl]acetonitrile has a molecular weight of 293.21 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromo-2-ethylanilino)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 81292455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).