2-(chloromethyl)-2-(4-methoxybutyl)bicyclo[2.2.1]heptane

C13H23ClO — CID 104650647

IUPAC2-(chloromethyl)-2-(4-methoxybutyl)bicyclo[2.2.1]heptane
SMILESCOCCCCC1(CCl)CC2CCC1C2
InChIInChI=1S/C13H23ClO/c1-15-7-3-2-6-13(10-14)9-11-4-5-12(13)8-11/h11-12H,2-10H2,1H3
InChIKeyHBUZRSAQTMQJTE-UHFFFAOYSA-N
MW230.78 g/mol
LogP3.85
Rot. Bonds6

About 2-(chloromethyl)-2-(4-methoxybutyl)bicyclo[2.2.1]heptane

2-(chloromethyl)-2-(4-methoxybutyl)bicyclo[2.2.1]heptane (PubChem CID 104650647) has the molecular formula C13H23ClO and a molecular weight of 230.78 g/mol. Its IUPAC name is 2-(chloromethyl)-2-(4-methoxybutyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(chloromethyl)-2-(4-methoxybutyl)bicyclo[2.2.1]heptane
PubChem CID104650647
Molecular FormulaC13H23ClO
Molecular Weight230.78 g/mol
Exact Mass230.14
IUPAC Name2-(chloromethyl)-2-(4-methoxybutyl)bicyclo[2.2.1]heptane
SMILESCOCCCCC1(CCl)CC2CCC1C2
InChIInChI=1S/C13H23ClO/c1-15-7-3-2-6-13(10-14)9-11-4-5-12(13)8-11/h11-12H,2-10H2,1H3
InChIKeyHBUZRSAQTMQJTE-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.78
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-2-(4-methoxybutyl)bicyclo[2.2.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-(4-methoxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylpropan-1-amine
CID 104649309
N-[[2-[2-(3-methoxypropoxy)ethyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
CID 103183453
2-(chloromethyl)-2-[2-(2-ethoxyphenoxy)ethyl]bicyclo[2.2.1]heptane
CID 66033287
N-[[2-(2-methoxyethyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-amine
CID 62723961
2-(4-methoxybutyl)adamantan-2-ol
CID 11586755
2-(chloromethyl)-2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane
CID 116627919
2-methoxy-N-[[2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-bicyclo[2.2.1]heptanyl]methyl]ethanamine
CID 115943396
[2-(2-butoxyethyl)-2-bicyclo[2.2.1]heptanyl]methanol
CID 66025394
N-[(2-nonyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-1-amine
CID 63520946
N-methyl-1-[2-[3-(2,2,2-trifluoroethoxy)propyl]-2-bicyclo[2.2.1]heptanyl]methanamine
CID 62723956
N-[(2-hexyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-amine
CID 63522001
[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]methanamine
CID 54205638

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-2-(4-methoxybutyl)bicyclo[2.2.1]heptane?
The IUPAC name of 2-(chloromethyl)-2-(4-methoxybutyl)bicyclo[2.2.1]heptane (CID 104650647) is 2-(chloromethyl)-2-(4-methoxybutyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(chloromethyl)-2-(4-methoxybutyl)bicyclo[2.2.1]heptane?
The canonical SMILES for 2-(chloromethyl)-2-(4-methoxybutyl)bicyclo[2.2.1]heptane is COCCCCC1(CCl)CC2CCC1C2.
What is the InChIKey of 2-(chloromethyl)-2-(4-methoxybutyl)bicyclo[2.2.1]heptane?
The InChIKey is HBUZRSAQTMQJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClO/c1-15-7-3-2-6-13(10-14)9-11-4-5-12(13)8-11/h11-12H,2-10H2,1H3.
What are the key properties of 2-(chloromethyl)-2-(4-methoxybutyl)bicyclo[2.2.1]heptane?
2-(chloromethyl)-2-(4-methoxybutyl)bicyclo[2.2.1]heptane has a molecular weight of 230.78 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-2-(4-methoxybutyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 104650647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).