1-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol

C15H24ClNO2 — CID 114491891

IUPAC1-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
SMILESCCCNCc1ccc(OCC(C)(O)CC)c(Cl)c1
InChIInChI=1S/C15H24ClNO2/c1-4-8-17-10-12-6-7-14(13(16)9-12)19-11-15(3,18)5-2/h6-7,9,17-18H,4-5,8,10-11H2,1-3H3
InChIKeyYTRVPZILRGZWPZ-UHFFFAOYSA-N
MW285.82 g/mol
LogP3.38
Rot. Bonds8

About 1-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol

1-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol (PubChem CID 114491891) has the molecular formula C15H24ClNO2 and a molecular weight of 285.82 g/mol. Its IUPAC name is 1-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
PubChem CID114491891
Molecular FormulaC15H24ClNO2
Molecular Weight285.82 g/mol
Exact Mass285.15
IUPAC Name1-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
SMILESCCCNCc1ccc(OCC(C)(O)CC)c(Cl)c1
InChIInChI=1S/C15H24ClNO2/c1-4-8-17-10-12-6-7-14(13(16)9-12)19-11-15(3,18)5-2/h6-7,9,17-18H,4-5,8,10-11H2,1-3H3
InChIKeyYTRVPZILRGZWPZ-UHFFFAOYSA-N
XLogP3.38
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.82
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 79361187
N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 65365864
N-[[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 103032750
N-[[3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-1-amine
CID 106436895
1-(2-chloro-4-fluorophenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 66335048
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17157638
methyl 3-[2-chloro-4-(propylaminomethyl)phenoxy]propanoate
CID 63949910
N-[[3-chloro-4-(2-methylpentoxy)phenyl]methyl]propan-1-amine
CID 55193837
1-[(3,4-dichlorophenyl)methylamino]-3-methylpentan-3-ol
CID 138516209
3-[2-chloro-4-(propylaminomethyl)phenoxy]-N-ethylpropanamide
CID 62324371
4-[2-chloro-4-(propylaminomethyl)phenoxy]-N-methylbutanamide
CID 63890097
N-[[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 81151267

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol?
The IUPAC name of 1-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol (CID 114491891) is 1-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol.
What is the SMILES notation for 1-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol?
The canonical SMILES for 1-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol is CCCNCc1ccc(OCC(C)(O)CC)c(Cl)c1.
What is the InChIKey of 1-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol?
The InChIKey is YTRVPZILRGZWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO2/c1-4-8-17-10-12-6-7-14(13(16)9-12)19-11-15(3,18)5-2/h6-7,9,17-18H,4-5,8,10-11H2,1-3H3.
What are the key properties of 1-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol?
1-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol has a molecular weight of 285.82 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol is sourced from PubChem (CID 114491891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).