4-(2-chloro-4,6-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine

C17H26ClNO2 — CID 171982079

IUPAC4-(2-chloro-4,6-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine
SMILESCc1cc(C)c(OCCCCNCC2CCCO2)c(Cl)c1
InChIInChI=1S/C17H26ClNO2/c1-13-10-14(2)17(16(18)11-13)21-8-4-3-7-19-12-15-6-5-9-20-15/h10-11,15,19H,3-9,12H2,1-2H3
InChIKeyGLTBQJOTCLOIHC-UHFFFAOYSA-N
MW311.85 g/mol
LogP3.88
Rot. Bonds8

About 4-(2-chloro-4,6-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine

4-(2-chloro-4,6-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine (PubChem CID 171982079) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is 4-(2-chloro-4,6-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name4-(2-chloro-4,6-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine
PubChem CID171982079
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Name4-(2-chloro-4,6-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine
SMILESCc1cc(C)c(OCCCCNCC2CCCO2)c(Cl)c1
InChIInChI=1S/C17H26ClNO2/c1-13-10-14(2)17(16(18)11-13)21-8-4-3-7-19-12-15-6-5-9-20-15/h10-11,15,19H,3-9,12H2,1-2H3
InChIKeyGLTBQJOTCLOIHC-UHFFFAOYSA-N
XLogP3.88
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethylamino)propanamide
CID 109016092
N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 63195312
4-(2,6-dimethoxyphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine;oxalic acid
CID 2923735
6-(4-fluorophenoxy)-N-(oxolan-2-ylmethyl)hexan-1-amine
CID 3765371
2-(4-bromo-2-chloro-6-methylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 9338818
2-(4-bromo-2-chloro-6-methylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 9338815
3-ethoxy-N-(oxolan-2-ylmethyl)propan-1-amine
CID 43180080
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7458136
4-[6-(oxolan-2-ylmethylamino)hexoxy]benzoic acid
CID 4829898
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 4717405
3-ethoxy-N-(oxan-2-ylmethyl)propan-1-amine
CID 43403648
2-(2,6-difluorophenoxy)-N-(oxolan-2-ylmethyl)ethanamine
CID 81269052

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4,6-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine?
The IUPAC name of 4-(2-chloro-4,6-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine (CID 171982079) is 4-(2-chloro-4,6-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine.
What is the SMILES notation for 4-(2-chloro-4,6-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine?
The canonical SMILES for 4-(2-chloro-4,6-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine is Cc1cc(C)c(OCCCCNCC2CCCO2)c(Cl)c1.
What is the InChIKey of 4-(2-chloro-4,6-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine?
The InChIKey is GLTBQJOTCLOIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO2/c1-13-10-14(2)17(16(18)11-13)21-8-4-3-7-19-12-15-6-5-9-20-15/h10-11,15,19H,3-9,12H2,1-2H3.
What are the key properties of 4-(2-chloro-4,6-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine?
4-(2-chloro-4,6-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine has a molecular weight of 311.85 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4,6-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine is sourced from PubChem (CID 171982079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).