4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbut-2-enyl)aniline

C19H22ClN — CID 70064948

IUPAC4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbut-2-enyl)aniline
SMILESCC(C)=CCNc1ccc(CCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H22ClN/c1-15(2)13-14-21-19-11-7-17(8-12-19)4-3-16-5-9-18(20)10-6-16/h5-13,21H,3-4,14H2,1-2H3
InChIKeyDMQZTZRWZWPUSE-UHFFFAOYSA-N
MW299.85 g/mol
LogP5.50
Rot. Bonds6

About 4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbut-2-enyl)aniline

4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbut-2-enyl)aniline (PubChem CID 70064948) has the molecular formula C19H22ClN and a molecular weight of 299.85 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbut-2-enyl)aniline.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbut-2-enyl)aniline
PubChem CID70064948
Molecular FormulaC19H22ClN
Molecular Weight299.85 g/mol
Exact Mass299.14
IUPAC Name4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbut-2-enyl)aniline
SMILESCC(C)=CCNc1ccc(CCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H22ClN/c1-15(2)13-14-21-19-11-7-17(8-12-19)4-3-16-5-9-18(20)10-6-16/h5-13,21H,3-4,14H2,1-2H3
InChIKeyDMQZTZRWZWPUSE-UHFFFAOYSA-N
XLogP5.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.85
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-but-2-enyl]-4-chloroaniline
CID 10821279
magnesium;1-chloro-4-(3-methylbut-2-enyl)benzene;hydride
CID 173424213
2-fluoro-5-(3-methylbut-2-enylamino)benzonitrile
CID 107899874
2-fluoro-4-(3-methylbut-2-enylamino)benzoic acid
CID 106197924
[3-(3-methylbut-2-enylamino)phenyl]methanol
CID 131065051
N-[4-[2-(4-chlorophenyl)ethylamino]phenyl]butanamide
CID 112984106
ethyl N-[4-[2-(4-chlorophenyl)ethylamino]phenyl]carbamate
CID 112984125
[4-[2-(4-chlorophenyl)ethyl]phenyl]methanol
CID 118032824
3-(4-tert-butylphenyl)-N-(4-chlorophenyl)propanamide
CID 19221191
(Z)-4-[2-(4-chlorophenyl)ethylamino]-2-methylbut-2-enoic acid
CID 103247042
4-[2-(4-chlorophenyl)ethylamino]-N-methylbenzenesulfonamide
CID 61380564
6-ethoxy-N-(3-methylbut-2-enyl)pyridin-3-amine
CID 103096940

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbut-2-enyl)aniline?
The IUPAC name of 4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbut-2-enyl)aniline (CID 70064948) is 4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbut-2-enyl)aniline.
What is the SMILES notation for 4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbut-2-enyl)aniline?
The canonical SMILES for 4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbut-2-enyl)aniline is CC(C)=CCNc1ccc(CCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbut-2-enyl)aniline?
The InChIKey is DMQZTZRWZWPUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN/c1-15(2)13-14-21-19-11-7-17(8-12-19)4-3-16-5-9-18(20)10-6-16/h5-13,21H,3-4,14H2,1-2H3.
What are the key properties of 4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbut-2-enyl)aniline?
4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbut-2-enyl)aniline has a molecular weight of 299.85 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbut-2-enyl)aniline is sourced from PubChem (CID 70064948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).