1-(2,3-dichlorophenyl)but-3-yn-1-amine

C10H9Cl2N — CID 87596872

IUPAC1-(2,3-dichlorophenyl)but-3-yn-1-amine
SMILESC#CCC(N)c1cccc(Cl)c1Cl
InChIInChI=1S/C10H9Cl2N/c1-2-4-9(13)7-5-3-6-8(11)10(7)12/h1,3,5-6,9H,4,13H2
InChIKeyICSGVYARJLLLSA-UHFFFAOYSA-N
MW214.10 g/mol
LogP3.02
Rot. Bonds2

About 1-(2,3-dichlorophenyl)but-3-yn-1-amine

1-(2,3-dichlorophenyl)but-3-yn-1-amine (PubChem CID 87596872) has the molecular formula C10H9Cl2N and a molecular weight of 214.10 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)but-3-yn-1-amine.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)but-3-yn-1-amine
PubChem CID87596872
Molecular FormulaC10H9Cl2N
Molecular Weight214.10 g/mol
Exact Mass213.01
IUPAC Name1-(2,3-dichlorophenyl)but-3-yn-1-amine
SMILESC#CCC(N)c1cccc(Cl)c1Cl
InChIInChI=1S/C10H9Cl2N/c1-2-4-9(13)7-5-3-6-8(11)10(7)12/h1,3,5-6,9H,4,13H2
InChIKeyICSGVYARJLLLSA-UHFFFAOYSA-N
XLogP3.02
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.10
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(2,3-dichlorophenyl)propane-1,3-diamine;hydrochloride
CID 171204529
(2,3-dichlorophenyl)methanediamine
CID 139660481
3-amino-3-(2,3-dichlorophenyl)propanal
CID 123893980
(1S)-1-(2,3-dichlorophenyl)-3,3,3-trifluoropropan-1-amine
CID 103693902
(1R)-2-cyclopropyl-1-(2,3-dichlorophenyl)ethanamine
CID 130971374
1-(2,3-dichlorophenyl)-3-ethylpentan-1-amine
CID 105028441
(3S)-3-amino-3-(2,3-dichlorophenyl)propanamide
CID 29060246
(1R)-1-(2,3-dichlorophenyl)pentan-1-amine
CID 171204538
(1R)-1-(2,3-dichlorophenyl)but-3-en-1-amine;hydrochloride
CID 171204537
(1S)-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171224120
1-(2-bromo-3-fluorophenyl)but-3-yn-1-amine
CID 114977875
1-(2-bromo-3-methylphenyl)but-3-yn-1-amine
CID 107984695

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)but-3-yn-1-amine?
The IUPAC name of 1-(2,3-dichlorophenyl)but-3-yn-1-amine (CID 87596872) is 1-(2,3-dichlorophenyl)but-3-yn-1-amine.
What is the SMILES notation for 1-(2,3-dichlorophenyl)but-3-yn-1-amine?
The canonical SMILES for 1-(2,3-dichlorophenyl)but-3-yn-1-amine is C#CCC(N)c1cccc(Cl)c1Cl.
What is the InChIKey of 1-(2,3-dichlorophenyl)but-3-yn-1-amine?
The InChIKey is ICSGVYARJLLLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N/c1-2-4-9(13)7-5-3-6-8(11)10(7)12/h1,3,5-6,9H,4,13H2.
What are the key properties of 1-(2,3-dichlorophenyl)but-3-yn-1-amine?
1-(2,3-dichlorophenyl)but-3-yn-1-amine has a molecular weight of 214.10 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)but-3-yn-1-amine is sourced from PubChem (CID 87596872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).