1-[(3,4-dichlorophenyl)methylamino]-3-methylpentan-3-ol

C13H19Cl2NO — CID 138516209

IUPAC1-[(3,4-dichlorophenyl)methylamino]-3-methylpentan-3-ol
SMILESCCC(C)(O)CCNCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H19Cl2NO/c1-3-13(2,17)6-7-16-9-10-4-5-11(14)12(15)8-10/h4-5,8,16-17H,3,6-7,9H2,1-2H3
InChIKeyCHKYWZDVUDHABI-UHFFFAOYSA-N
MW276.21 g/mol
LogP3.63
Rot. Bonds6

About 1-[(3,4-dichlorophenyl)methylamino]-3-methylpentan-3-ol

1-[(3,4-dichlorophenyl)methylamino]-3-methylpentan-3-ol (PubChem CID 138516209) has the molecular formula C13H19Cl2NO and a molecular weight of 276.21 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methylamino]-3-methylpentan-3-ol.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methylamino]-3-methylpentan-3-ol
PubChem CID138516209
Molecular FormulaC13H19Cl2NO
Molecular Weight276.21 g/mol
Exact Mass275.08
IUPAC Name1-[(3,4-dichlorophenyl)methylamino]-3-methylpentan-3-ol
SMILESCCC(C)(O)CCNCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H19Cl2NO/c1-3-13(2,17)6-7-16-9-10-4-5-11(14)12(15)8-10/h4-5,8,16-17H,3,6-7,9H2,1-2H3
InChIKeyCHKYWZDVUDHABI-UHFFFAOYSA-N
XLogP3.63
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dichlorophenyl)methylamino]-2-methylbutan-2-ol
CID 63680596
3-[(3,4-dichlorophenyl)methylamino]-2-methylpropane-1,2-diol
CID 66170447
9-(3,4-dichlorophenyl)-3-methylnonan-3-ol
CID 22760127
1-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 114491891
N'-[(3,4-dichlorophenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215667
N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 4719880
N-[(3,4-dichlorophenyl)methyl]-2-ethylsulfonylethanamine
CID 103643069
1-[(3-chloro-4-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 106816878
2-[(3,4-dichlorophenyl)methylamino]-2-methylbutanoic acid
CID 79791567
N-[(3,4-dichlorophenyl)methyl]-3-methylbutan-1-amine
CID 17206875
3-[(3,4-dichlorophenyl)methylamino]-2,3-dimethylbutan-2-ol
CID 103911833
N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 5222337

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methylamino]-3-methylpentan-3-ol?
The IUPAC name of 1-[(3,4-dichlorophenyl)methylamino]-3-methylpentan-3-ol (CID 138516209) is 1-[(3,4-dichlorophenyl)methylamino]-3-methylpentan-3-ol.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methylamino]-3-methylpentan-3-ol?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methylamino]-3-methylpentan-3-ol is CCC(C)(O)CCNCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methylamino]-3-methylpentan-3-ol?
The InChIKey is CHKYWZDVUDHABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NO/c1-3-13(2,17)6-7-16-9-10-4-5-11(14)12(15)8-10/h4-5,8,16-17H,3,6-7,9H2,1-2H3.
What are the key properties of 1-[(3,4-dichlorophenyl)methylamino]-3-methylpentan-3-ol?
1-[(3,4-dichlorophenyl)methylamino]-3-methylpentan-3-ol has a molecular weight of 276.21 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methylamino]-3-methylpentan-3-ol is sourced from PubChem (CID 138516209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).