4-[(1R)-1-aminobut-3-enyl]-2,6-dichloroaniline

C10H12Cl2N2 — CID 131172310

IUPAC4-[(1R)-1-aminobut-3-enyl]-2,6-dichloroaniline
SMILESC=CC[C@@H](N)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C10H12Cl2N2/c1-2-3-9(13)6-4-7(11)10(14)8(12)5-6/h2,4-5,9H,1,3,13-14H2/t9-/m1/s1
InChIKeyYZOOJTSVURYEHO-SECBINFHSA-N
MW231.13 g/mol
LogP3.15
Rot. Bonds3

About 4-[(1R)-1-aminobut-3-enyl]-2,6-dichloroaniline

4-[(1R)-1-aminobut-3-enyl]-2,6-dichloroaniline (PubChem CID 131172310) has the molecular formula C10H12Cl2N2 and a molecular weight of 231.13 g/mol. Its IUPAC name is 4-[(1R)-1-aminobut-3-enyl]-2,6-dichloroaniline.

Molecular Properties

Compound Name4-[(1R)-1-aminobut-3-enyl]-2,6-dichloroaniline
PubChem CID131172310
Molecular FormulaC10H12Cl2N2
Molecular Weight231.13 g/mol
Exact Mass230.04
IUPAC Name4-[(1R)-1-aminobut-3-enyl]-2,6-dichloroaniline
SMILESC=CC[C@@H](N)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C10H12Cl2N2/c1-2-3-9(13)6-4-7(11)10(14)8(12)5-6/h2,4-5,9H,1,3,13-14H2/t9-/m1/s1
InChIKeyYZOOJTSVURYEHO-SECBINFHSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(3,5-dichlorophenyl)but-3-en-1-amine;hydrochloride
CID 171222077
4-[(1R)-1-aminobut-3-enyl]-2-chlorophenol
CID 55272146
1-(3,5-dibromophenyl)but-3-en-1-amine
CID 103693293
(1R)-1-(3-chloro-4-methoxyphenyl)but-3-en-1-amine
CID 170896629
(1S)-1-(4-chloro-3-fluorophenyl)but-3-en-1-amine
CID 55272750
1-(3-bromo-4-chlorophenyl)but-3-en-1-amine
CID 79016120
(1R)-1-(4-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 171212189
(1R)-1-(3-chlorophenyl)but-3-en-1-amine
CID 12984122
3-(1-aminobut-3-enyl)-5-methylaniline
CID 130059672
3-[(1S)-1-aminobut-3-enyl]-4-chloroaniline
CID 131122892
(1R)-1-(5-chloro-3-pyridinyl)but-3-en-1-amine
CID 55292253
4-[(1S)-1-aminobut-3-enyl]-2,6-diiodophenol
CID 130731072

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-aminobut-3-enyl]-2,6-dichloroaniline?
The IUPAC name of 4-[(1R)-1-aminobut-3-enyl]-2,6-dichloroaniline (CID 131172310) is 4-[(1R)-1-aminobut-3-enyl]-2,6-dichloroaniline.
What is the SMILES notation for 4-[(1R)-1-aminobut-3-enyl]-2,6-dichloroaniline?
The canonical SMILES for 4-[(1R)-1-aminobut-3-enyl]-2,6-dichloroaniline is C=CC[C@@H](N)c1cc(Cl)c(N)c(Cl)c1.
What is the InChIKey of 4-[(1R)-1-aminobut-3-enyl]-2,6-dichloroaniline?
The InChIKey is YZOOJTSVURYEHO-SECBINFHSA-N. The full InChI is InChI=1S/C10H12Cl2N2/c1-2-3-9(13)6-4-7(11)10(14)8(12)5-6/h2,4-5,9H,1,3,13-14H2/t9-/m1/s1.
What are the key properties of 4-[(1R)-1-aminobut-3-enyl]-2,6-dichloroaniline?
4-[(1R)-1-aminobut-3-enyl]-2,6-dichloroaniline has a molecular weight of 231.13 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-aminobut-3-enyl]-2,6-dichloroaniline is sourced from PubChem (CID 131172310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).