4-(4-aminobut-1-enyl)-3,5-dichloroaniline

C10H12Cl2N2 — CID 170487000

IUPAC4-(4-aminobut-1-enyl)-3,5-dichloroaniline
SMILESNCCC=Cc1c(Cl)cc(N)cc1Cl
InChIInChI=1S/C10H12Cl2N2/c11-9-5-7(14)6-10(12)8(9)3-1-2-4-13/h1,3,5-6H,2,4,13-14H2
InChIKeyULMKWGPXJZHKAN-UHFFFAOYSA-N
MW231.13 g/mol
LogP2.94
Rot. Bonds3

About 4-(4-aminobut-1-enyl)-3,5-dichloroaniline

4-(4-aminobut-1-enyl)-3,5-dichloroaniline (PubChem CID 170487000) has the molecular formula C10H12Cl2N2 and a molecular weight of 231.13 g/mol. Its IUPAC name is 4-(4-aminobut-1-enyl)-3,5-dichloroaniline.

Molecular Properties

Compound Name4-(4-aminobut-1-enyl)-3,5-dichloroaniline
PubChem CID170487000
Molecular FormulaC10H12Cl2N2
Molecular Weight231.13 g/mol
Exact Mass230.04
IUPAC Name4-(4-aminobut-1-enyl)-3,5-dichloroaniline
SMILESNCCC=Cc1c(Cl)cc(N)cc1Cl
InChIInChI=1S/C10H12Cl2N2/c11-9-5-7(14)6-10(12)8(9)3-1-2-4-13/h1,3,5-6H,2,4,13-14H2
InChIKeyULMKWGPXJZHKAN-UHFFFAOYSA-N
XLogP2.94
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.13
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6-dichloro-4-fluorophenyl)but-3-en-1-amine
CID 170486757
4-(4-aminobut-1-enyl)-3,5-difluoroaniline
CID 170487004
4-(5-chloro-2-fluoro-4-methylphenyl)but-3-en-1-amine
CID 170486783
2-(4-aminobut-1-enyl)-4-chloroaniline
CID 170486646
3-(4-aminobut-1-enyl)-5-(trifluoromethyl)aniline
CID 170487535
(Z)-4-(3-chlorophenyl)but-3-en-1-amine
CID 58679830
4-(4-aminobut-1-enyl)-2,6-dimethylaniline
CID 170486974
3-(2,6-dichlorophenyl)prop-2-en-1-amine
CID 76539417
4-(2,4,5-trifluorophenyl)but-3-en-1-amine
CID 170486760
4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-1-amine
CID 76996980
3-(4-aminobut-1-enyl)-4-methylpyridin-2-amine
CID 79591027
4-amino-2-(4-aminobut-1-enyl)benzonitrile
CID 170486906

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobut-1-enyl)-3,5-dichloroaniline?
The IUPAC name of 4-(4-aminobut-1-enyl)-3,5-dichloroaniline (CID 170487000) is 4-(4-aminobut-1-enyl)-3,5-dichloroaniline.
What is the SMILES notation for 4-(4-aminobut-1-enyl)-3,5-dichloroaniline?
The canonical SMILES for 4-(4-aminobut-1-enyl)-3,5-dichloroaniline is NCCC=Cc1c(Cl)cc(N)cc1Cl.
What is the InChIKey of 4-(4-aminobut-1-enyl)-3,5-dichloroaniline?
The InChIKey is ULMKWGPXJZHKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2N2/c11-9-5-7(14)6-10(12)8(9)3-1-2-4-13/h1,3,5-6H,2,4,13-14H2.
What are the key properties of 4-(4-aminobut-1-enyl)-3,5-dichloroaniline?
4-(4-aminobut-1-enyl)-3,5-dichloroaniline has a molecular weight of 231.13 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobut-1-enyl)-3,5-dichloroaniline is sourced from PubChem (CID 170487000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).