2-[2-(4-butoxyphenyl)-2-chloroethyl]-3-methylpyridine

C18H22ClNO — CID 66459992

IUPAC2-[2-(4-butoxyphenyl)-2-chloroethyl]-3-methylpyridine
SMILESCCCCOc1ccc(C(Cl)Cc2ncccc2C)cc1
InChIInChI=1S/C18H22ClNO/c1-3-4-12-21-16-9-7-15(8-10-16)17(19)13-18-14(2)6-5-11-20-18/h5-11,17H,3-4,12-13H2,1-2H3
InChIKeyRVHNEHFYCBGMKP-UHFFFAOYSA-N
MW303.83 g/mol
LogP5.09
Rot. Bonds7

About 2-[2-(4-butoxyphenyl)-2-chloroethyl]-3-methylpyridine

2-[2-(4-butoxyphenyl)-2-chloroethyl]-3-methylpyridine (PubChem CID 66459992) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is 2-[2-(4-butoxyphenyl)-2-chloroethyl]-3-methylpyridine.

Molecular Properties

Compound Name2-[2-(4-butoxyphenyl)-2-chloroethyl]-3-methylpyridine
PubChem CID66459992
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name2-[2-(4-butoxyphenyl)-2-chloroethyl]-3-methylpyridine
SMILESCCCCOc1ccc(C(Cl)Cc2ncccc2C)cc1
InChIInChI=1S/C18H22ClNO/c1-3-4-12-21-16-9-7-15(8-10-16)17(19)13-18-14(2)6-5-11-20-18/h5-11,17H,3-4,12-13H2,1-2H3
InChIKeyRVHNEHFYCBGMKP-UHFFFAOYSA-N
XLogP5.09
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.83
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-4-[1-chloro-2-(3-methylphenyl)ethyl]benzene
CID 63543740
2-[2-chloro-2-(3-chloro-5-methylphenyl)ethyl]-3-methylpyridine
CID 81324998
azane;2-butyl-3-methylpyridine
CID 175305988
2-[2-chloro-2-(furan-2-yl)ethyl]-3-methylpyridine
CID 66460598
2-[2-chloro-2-(2,4-dimethylphenyl)ethyl]-3-methylpyridine
CID 66460202
2-[2-chloro-2-(5-methylthiophen-2-yl)ethyl]-3-methylpyridine
CID 66460200
2-[2-chloro-2-(2-chlorofuran-3-yl)ethyl]-3-methylpyridine
CID 106690733
N-methyl-1-(3-methyl-2-pyridinyl)-1-(4-propoxyphenyl)methanamine
CID 62796820
(4-butoxyphenyl)-(2-methylphenyl)methanamine
CID 105094897
2-[2-(3-bromo-2-methylphenyl)-2-chloroethyl]-3-methylpyridine
CID 66459993
2-[2-(2-bromo-4-chlorophenyl)-2-chloroethyl]-3-methylpyridine
CID 107995639
1-(4-fluorophenyl)-N-methyl-2-(3-methyl-2-pyridinyl)ethanamine
CID 66447073

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butoxyphenyl)-2-chloroethyl]-3-methylpyridine?
The IUPAC name of 2-[2-(4-butoxyphenyl)-2-chloroethyl]-3-methylpyridine (CID 66459992) is 2-[2-(4-butoxyphenyl)-2-chloroethyl]-3-methylpyridine.
What is the SMILES notation for 2-[2-(4-butoxyphenyl)-2-chloroethyl]-3-methylpyridine?
The canonical SMILES for 2-[2-(4-butoxyphenyl)-2-chloroethyl]-3-methylpyridine is CCCCOc1ccc(C(Cl)Cc2ncccc2C)cc1.
What is the InChIKey of 2-[2-(4-butoxyphenyl)-2-chloroethyl]-3-methylpyridine?
The InChIKey is RVHNEHFYCBGMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-3-4-12-21-16-9-7-15(8-10-16)17(19)13-18-14(2)6-5-11-20-18/h5-11,17H,3-4,12-13H2,1-2H3.
What are the key properties of 2-[2-(4-butoxyphenyl)-2-chloroethyl]-3-methylpyridine?
2-[2-(4-butoxyphenyl)-2-chloroethyl]-3-methylpyridine has a molecular weight of 303.83 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butoxyphenyl)-2-chloroethyl]-3-methylpyridine is sourced from PubChem (CID 66459992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).