2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-1-oxaspiro[4.4]nonane

C19H27ClO — CID 102902116

IUPAC2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-1-oxaspiro[4.4]nonane
SMILESCc1cccc(CC(CCl)CC2CCC3(CCCC3)O2)c1
InChIInChI=1S/C19H27ClO/c1-15-5-4-6-16(11-15)12-17(14-20)13-18-7-10-19(21-18)8-2-3-9-19/h4-6,11,17-18H,2-3,7-10,12-14H2,1H3
InChIKeyZXCDBKKRMPKCQE-UHFFFAOYSA-N
MW306.88 g/mol
LogP5.27
Rot. Bonds5

About 2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-1-oxaspiro[4.4]nonane

2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-1-oxaspiro[4.4]nonane (PubChem CID 102902116) has the molecular formula C19H27ClO and a molecular weight of 306.88 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-1-oxaspiro[4.4]nonane.

Molecular Properties

Compound Name2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-1-oxaspiro[4.4]nonane
PubChem CID102902116
Molecular FormulaC19H27ClO
Molecular Weight306.88 g/mol
Exact Mass306.18
IUPAC Name2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-1-oxaspiro[4.4]nonane
SMILESCc1cccc(CC(CCl)CC2CCC3(CCCC3)O2)c1
InChIInChI=1S/C19H27ClO/c1-15-5-4-6-16(11-15)12-17(14-20)13-18-7-10-19(21-18)8-2-3-9-19/h4-6,11,17-18H,2-3,7-10,12-14H2,1H3
InChIKeyZXCDBKKRMPKCQE-UHFFFAOYSA-N
XLogP5.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.88
LogP ≤ 55.27
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-(3-methylphenyl)-3-(1-oxaspiro[4.5]decan-2-yl)propan-2-amine
CID 102901771
2-benzyl-3-(1-oxaspiro[4.4]nonan-2-yl)propan-1-amine
CID 102900183
2-(2-benzyl-3-bromopropyl)-1-oxaspiro[4.5]decane
CID 102902178
2-[3-chloro-2-(4-methylphenyl)propyl]-1-oxaspiro[4.4]nonane
CID 102902263
2-(3-methylphenyl)-3-(1-oxaspiro[4.4]nonan-2-yl)propanoic acid
CID 102899325
(1S)-1-(3-methylphenyl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
CID 102897573
2-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-3-(oxolan-2-yl)propan-1-amine
CID 62550383
2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-2,3-dihydro-1-benzothiophene
CID 79206469
5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,2-dimethyloxolane
CID 116525232
2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]oxolane
CID 66048360
2-[3-chloro-2-(2-chlorophenyl)propyl]-1-oxaspiro[4.5]decane
CID 102902317
1-(2-chloro-2-cyclopropylethyl)-3-methylbenzene
CID 63017026

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-1-oxaspiro[4.4]nonane?
The IUPAC name of 2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-1-oxaspiro[4.4]nonane (CID 102902116) is 2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-1-oxaspiro[4.4]nonane.
What is the SMILES notation for 2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-1-oxaspiro[4.4]nonane?
The canonical SMILES for 2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-1-oxaspiro[4.4]nonane is Cc1cccc(CC(CCl)CC2CCC3(CCCC3)O2)c1.
What is the InChIKey of 2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-1-oxaspiro[4.4]nonane?
The InChIKey is ZXCDBKKRMPKCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClO/c1-15-5-4-6-16(11-15)12-17(14-20)13-18-7-10-19(21-18)8-2-3-9-19/h4-6,11,17-18H,2-3,7-10,12-14H2,1H3.
What are the key properties of 2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-1-oxaspiro[4.4]nonane?
2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-1-oxaspiro[4.4]nonane has a molecular weight of 306.88 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-1-oxaspiro[4.4]nonane is sourced from PubChem (CID 102902116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).