1-(3-chloro-1-phenylpropoxy)-2-methylbenzene

C16H17ClO — CID 14054163

IUPAC1-(3-chloro-1-phenylpropoxy)-2-methylbenzene
SMILESCc1ccccc1OC(CCCl)c1ccccc1
InChIInChI=1S/C16H17ClO/c1-13-7-5-6-10-15(13)18-16(11-12-17)14-8-3-2-4-9-14/h2-10,16H,11-12H2,1H3
InChIKeySQDWIPMYVBCJJX-UHFFFAOYSA-N
MW260.76 g/mol
LogP4.74
Rot. Bonds5

About 1-(3-chloro-1-phenylpropoxy)-2-methylbenzene

1-(3-chloro-1-phenylpropoxy)-2-methylbenzene (PubChem CID 14054163) has the molecular formula C16H17ClO and a molecular weight of 260.76 g/mol. Its IUPAC name is 1-(3-chloro-1-phenylpropoxy)-2-methylbenzene.

Molecular Properties

Compound Name1-(3-chloro-1-phenylpropoxy)-2-methylbenzene
PubChem CID14054163
Molecular FormulaC16H17ClO
Molecular Weight260.76 g/mol
Exact Mass260.10
IUPAC Name1-(3-chloro-1-phenylpropoxy)-2-methylbenzene
SMILESCc1ccccc1OC(CCCl)c1ccccc1
InChIInChI=1S/C16H17ClO/c1-13-7-5-6-10-15(13)18-16(11-12-17)14-8-3-2-4-9-14/h2-10,16H,11-12H2,1H3
InChIKeySQDWIPMYVBCJJX-UHFFFAOYSA-N
XLogP4.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-[(1R)-3-nitro-1-phenylpropoxy]benzene
CID 102389343
methanamine;1-methyl-2-(1-phenylpropoxy)benzene;hydrochloride
CID 175100899
1-(3-chloro-1-phenylpropoxy)-2-(trifluoromethyl)benzene
CID 14519553
3-(2-methylphenoxy)-3-phenyl-N-(trideuteriomethyl)propan-1-amine;hydrochloride
CID 146156685
N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;oxalic acid
CID 11609891
N-methyl-N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]acetamide
CID 124636638
sodium (3R)-N-benzyl-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine
CID 15980199
potassium (3R)-N-benzyl-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine
CID 15980198
N-[3-(2-methylphenoxy)-3-phenylpropyl]propanamide
CID 90685594
N-dimethoxyphosphoryl-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine
CID 58600354
tert-butyl N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]carbamate
CID 169443071
N-methyl-3-(2-methylphenoxy)-3-phenyl-N-(3-phenylprop-1-en-2-yl)propan-1-amine
CID 143896627

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-1-phenylpropoxy)-2-methylbenzene?
The IUPAC name of 1-(3-chloro-1-phenylpropoxy)-2-methylbenzene (CID 14054163) is 1-(3-chloro-1-phenylpropoxy)-2-methylbenzene.
What is the SMILES notation for 1-(3-chloro-1-phenylpropoxy)-2-methylbenzene?
The canonical SMILES for 1-(3-chloro-1-phenylpropoxy)-2-methylbenzene is Cc1ccccc1OC(CCCl)c1ccccc1.
What is the InChIKey of 1-(3-chloro-1-phenylpropoxy)-2-methylbenzene?
The InChIKey is SQDWIPMYVBCJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO/c1-13-7-5-6-10-15(13)18-16(11-12-17)14-8-3-2-4-9-14/h2-10,16H,11-12H2,1H3.
What are the key properties of 1-(3-chloro-1-phenylpropoxy)-2-methylbenzene?
1-(3-chloro-1-phenylpropoxy)-2-methylbenzene has a molecular weight of 260.76 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-1-phenylpropoxy)-2-methylbenzene is sourced from PubChem (CID 14054163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).