1-(3-chloroprop-1-ynyl)-2-propylbenzene

C12H13Cl — CID 130905787

IUPAC1-(3-chloroprop-1-ynyl)-2-propylbenzene
SMILESCCCc1ccccc1C#CCCl
InChIInChI=1S/C12H13Cl/c1-2-6-11-7-3-4-8-12(11)9-5-10-13/h3-4,7-8H,2,6,10H2,1H3
InChIKeyKAASDDAENLTHIN-UHFFFAOYSA-N
MW192.69 g/mol
LogP3.23
Rot. Bonds2

About 1-(3-chloroprop-1-ynyl)-2-propylbenzene

1-(3-chloroprop-1-ynyl)-2-propylbenzene (PubChem CID 130905787) has the molecular formula C12H13Cl and a molecular weight of 192.69 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-2-propylbenzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-2-propylbenzene
PubChem CID130905787
Molecular FormulaC12H13Cl
Molecular Weight192.69 g/mol
Exact Mass192.07
IUPAC Name1-(3-chloroprop-1-ynyl)-2-propylbenzene
SMILESCCCc1ccccc1C#CCCl
InChIInChI=1S/C12H13Cl/c1-2-6-11-7-3-4-8-12(11)9-5-10-13/h3-4,7-8H,2,6,10H2,1H3
InChIKeyKAASDDAENLTHIN-UHFFFAOYSA-N
XLogP3.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-(2-propylphenyl)prop-2-yn-1-amine
CID 131137819
1-(3-chloroprop-1-ynyl)-2-fluorobenzene
CID 62491037
4-(2-oct-1-ynylphenyl)but-1-yn-1-ol
CID 70446792
3-(2-dodec-1-ynylphenyl)propanoic acid
CID 151187733
1-(3-iodoprop-1-ynyl)-2-(2-methoxyethyl)benzene
CID 121014119
ethane;(2-propylphenyl)methanethiol
CID 142320785
1-ethyl-2-(3-methoxyprop-1-ynyl)benzene
CID 91875161
4-[2-(chloromethyl)phenyl]but-3-ynenitrile
CID 170475842
4-(2-ethylphenyl)but-3-yn-1-ol
CID 130165779
1-hex-1-ynyl-2-(phenylselanylmethyl)benzene
CID 102047618
N-[(2-pent-1-ynylphenyl)methyl]aniline
CID 101378600
N-[(2-hex-1-ynylphenyl)methyl]-2-methylpropan-2-amine
CID 11322492

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-ynyl)-2-propylbenzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-2-propylbenzene (CID 130905787) is 1-(3-chloroprop-1-ynyl)-2-propylbenzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-2-propylbenzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-2-propylbenzene is CCCc1ccccc1C#CCCl.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-2-propylbenzene?
The InChIKey is KAASDDAENLTHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl/c1-2-6-11-7-3-4-8-12(11)9-5-10-13/h3-4,7-8H,2,6,10H2,1H3.
What are the key properties of 1-(3-chloroprop-1-ynyl)-2-propylbenzene?
1-(3-chloroprop-1-ynyl)-2-propylbenzene has a molecular weight of 192.69 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-1-ynyl)-2-propylbenzene is sourced from PubChem (CID 130905787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).