1-(3-chlorobutan-2-yl)-3-propylbenzene

C13H19Cl — CID 116545543

IUPAC1-(3-chlorobutan-2-yl)-3-propylbenzene
SMILESCCCc1cccc(C(C)C(C)Cl)c1
InChIInChI=1S/C13H19Cl/c1-4-6-12-7-5-8-13(9-12)10(2)11(3)14/h5,7-11H,4,6H2,1-3H3
InChIKeyYNVHQNNSGIFBEE-UHFFFAOYSA-N
MW210.75 g/mol
LogP4.37
Rot. Bonds4

About 1-(3-chlorobutan-2-yl)-3-propylbenzene

1-(3-chlorobutan-2-yl)-3-propylbenzene (PubChem CID 116545543) has the molecular formula C13H19Cl and a molecular weight of 210.75 g/mol. Its IUPAC name is 1-(3-chlorobutan-2-yl)-3-propylbenzene.

Molecular Properties

Compound Name1-(3-chlorobutan-2-yl)-3-propylbenzene
PubChem CID116545543
Molecular FormulaC13H19Cl
Molecular Weight210.75 g/mol
Exact Mass210.12
IUPAC Name1-(3-chlorobutan-2-yl)-3-propylbenzene
SMILESCCCc1cccc(C(C)C(C)Cl)c1
InChIInChI=1S/C13H19Cl/c1-4-6-12-7-5-8-13(9-12)10(2)11(3)14/h5,7-11H,4,6H2,1-3H3
InChIKeyYNVHQNNSGIFBEE-UHFFFAOYSA-N
XLogP4.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.75
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(3-propylphenyl)butan-1-amine
CID 116546394
1-(3-propylphenyl)ethanamine
CID 116543909
N,2-dimethyl-3-(3-propylphenyl)butan-1-amine
CID 116546425
N-ethyl-2-methyl-3-(3-propylphenyl)butan-1-amine
CID 116546427
N-methyl-1-(3-propylphenyl)ethanamine
CID 59900502
2-(3-propylphenyl)propanal
CID 105436614
N-[1-(3-propylphenyl)ethyl]propan-1-amine
CID 116544021
3-methyl-1-(3-propylphenyl)pentan-1-amine
CID 105050445
N-methyl-1-(4-propan-2-ylphenyl)-1-(3-propylphenyl)methanamine
CID 116543873
3-methyl-4-(3-propylphenyl)butan-2-one
CID 126489202
(2-chloro-3-fluorophenyl)-(3-propylphenyl)methanamine
CID 105050408
(3-ethoxyphenyl)-(3-propylphenyl)methanamine
CID 116543834

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorobutan-2-yl)-3-propylbenzene?
The IUPAC name of 1-(3-chlorobutan-2-yl)-3-propylbenzene (CID 116545543) is 1-(3-chlorobutan-2-yl)-3-propylbenzene.
What is the SMILES notation for 1-(3-chlorobutan-2-yl)-3-propylbenzene?
The canonical SMILES for 1-(3-chlorobutan-2-yl)-3-propylbenzene is CCCc1cccc(C(C)C(C)Cl)c1.
What is the InChIKey of 1-(3-chlorobutan-2-yl)-3-propylbenzene?
The InChIKey is YNVHQNNSGIFBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl/c1-4-6-12-7-5-8-13(9-12)10(2)11(3)14/h5,7-11H,4,6H2,1-3H3.
What are the key properties of 1-(3-chlorobutan-2-yl)-3-propylbenzene?
1-(3-chlorobutan-2-yl)-3-propylbenzene has a molecular weight of 210.75 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorobutan-2-yl)-3-propylbenzene is sourced from PubChem (CID 116545543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).