1-(4-chlorophenyl)-2-(4-ethynylphenyl)ethane-1,2-diamine

C16H15ClN2 — CID 22996221

IUPAC1-(4-chlorophenyl)-2-(4-ethynylphenyl)ethane-1,2-diamine
SMILESC#Cc1ccc(C(N)C(N)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H15ClN2/c1-2-11-3-5-12(6-4-11)15(18)16(19)13-7-9-14(17)10-8-13/h1,3-10,15-16H,18-19H2
InChIKeyFOHNTIGIDOHYMD-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.02
Rot. Bonds3

About 1-(4-chlorophenyl)-2-(4-ethynylphenyl)ethane-1,2-diamine

1-(4-chlorophenyl)-2-(4-ethynylphenyl)ethane-1,2-diamine (PubChem CID 22996221) has the molecular formula C16H15ClN2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(4-ethynylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(4-ethynylphenyl)ethane-1,2-diamine
PubChem CID22996221
Molecular FormulaC16H15ClN2
Molecular Weight270.76 g/mol
Exact Mass270.09
IUPAC Name1-(4-chlorophenyl)-2-(4-ethynylphenyl)ethane-1,2-diamine
SMILESC#Cc1ccc(C(N)C(N)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H15ClN2/c1-2-11-3-5-12(6-4-11)15(18)16(19)13-7-9-14(17)10-8-13/h1,3-10,15-16H,18-19H2
InChIKeyFOHNTIGIDOHYMD-UHFFFAOYSA-N
XLogP3.02
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(S)-amino-(4-chlorophenyl)methyl]benzonitrile
CID 124679834
(1S)-1-(4-chlorophenyl)-2,2-difluoroethanamine;hydrochloride
CID 121438908
1-ethynyl-4-(1-fluoroethyl)benzene
CID 178189900
2-amino-2-(4-ethynylphenyl)ethanol
CID 77129671
O-[1-amino-1-(4-chlorophenyl)propan-2-yl]hydroxylamine
CID 126599884
(1S)-1-(4-ethynylphenyl)propan-1-amine
CID 131144563
1-chloro-4-[(3S,4S)-4-(4-chlorophenyl)hexa-1,5-diyn-3-yl]benzene
CID 101383793
(1R)-1-amino-1-(4-chlorophenyl)propan-2-ol
CID 130676173
(3R)-3-amino-3-(4-ethynylphenyl)propanenitrile
CID 130703519
1-(4-chlorophenyl)-3,3-dimethylbutane-1,2-diamine
CID 69494037
(1S,2R)-1-amino-1-(4-chlorophenyl)-3-methylbutan-2-ol
CID 131000817
1-(4-chlorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine
CID 103309498

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(4-ethynylphenyl)ethane-1,2-diamine?
The IUPAC name of 1-(4-chlorophenyl)-2-(4-ethynylphenyl)ethane-1,2-diamine (CID 22996221) is 1-(4-chlorophenyl)-2-(4-ethynylphenyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(4-ethynylphenyl)ethane-1,2-diamine?
The canonical SMILES for 1-(4-chlorophenyl)-2-(4-ethynylphenyl)ethane-1,2-diamine is C#Cc1ccc(C(N)C(N)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(4-ethynylphenyl)ethane-1,2-diamine?
The InChIKey is FOHNTIGIDOHYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2/c1-2-11-3-5-12(6-4-11)15(18)16(19)13-7-9-14(17)10-8-13/h1,3-10,15-16H,18-19H2.
What are the key properties of 1-(4-chlorophenyl)-2-(4-ethynylphenyl)ethane-1,2-diamine?
1-(4-chlorophenyl)-2-(4-ethynylphenyl)ethane-1,2-diamine has a molecular weight of 270.76 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(4-ethynylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 22996221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).