1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methylpropan-2-amine

C14H22ClNO2 — CID 82354110

IUPAC1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methylpropan-2-amine
SMILESCc1cc(Cl)ccc1OCCCOCC(C)(C)N
InChIInChI=1S/C14H22ClNO2/c1-11-9-12(15)5-6-13(11)18-8-4-7-17-10-14(2,3)16/h5-6,9H,4,7-8,10,16H2,1-3H3
InChIKeyIPHYBNKGKQBAHX-UHFFFAOYSA-N
MW271.79 g/mol
LogP3.17
Rot. Bonds7

About 1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methylpropan-2-amine

1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methylpropan-2-amine (PubChem CID 82354110) has the molecular formula C14H22ClNO2 and a molecular weight of 271.79 g/mol. Its IUPAC name is 1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methylpropan-2-amine
PubChem CID82354110
Molecular FormulaC14H22ClNO2
Molecular Weight271.79 g/mol
Exact Mass271.13
IUPAC Name1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methylpropan-2-amine
SMILESCc1cc(Cl)ccc1OCCCOCC(C)(C)N
InChIInChI=1S/C14H22ClNO2/c1-11-9-12(15)5-6-13(11)18-8-4-7-17-10-14(2,3)16/h5-6,9H,4,7-8,10,16H2,1-3H3
InChIKeyIPHYBNKGKQBAHX-UHFFFAOYSA-N
XLogP3.17
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 53.17
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

3-[3-(4-chloro-2-methylphenoxy)propoxy]propan-1-amine
CID 82353373
1-[2-(2,4-dimethylphenoxy)ethoxy]-2-methylpropan-2-amine
CID 82354127
5-(4-chloro-2-methylphenoxy)-2,2-dimethylpentan-1-amine
CID 65255914
4-chloro-1-(4-chlorobutoxy)-2-methylbenzene
CID 12928638
1-[3-(2,3-dimethylphenoxy)propoxy]-2-methylpropan-2-amine
CID 82354088
1-[3-(3,4-dimethylphenoxy)propoxy]-2-methylpropan-2-amine
CID 82354090
[4-[3-(4-chloro-2-methylphenoxy)propoxy]phenyl]methanamine
CID 43531205
4-chloro-2-methyl-1-(4-methylpentoxy)benzene
CID 151139968
5-chloro-2-(3-ethoxypropoxy)benzenesulfonamide
CID 65180427
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
1-(2-azidoethoxy)-4-chloro-2-methylbenzene
CID 61397078
5-chloro-N-[2-(4-chloro-2-methylphenoxy)ethyl]-2-methylaniline
CID 54798405

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methylpropan-2-amine?
The IUPAC name of 1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methylpropan-2-amine (CID 82354110) is 1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methylpropan-2-amine.
What is the SMILES notation for 1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methylpropan-2-amine?
The canonical SMILES for 1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methylpropan-2-amine is Cc1cc(Cl)ccc1OCCCOCC(C)(C)N.
What is the InChIKey of 1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methylpropan-2-amine?
The InChIKey is IPHYBNKGKQBAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2/c1-11-9-12(15)5-6-13(11)18-8-4-7-17-10-14(2,3)16/h5-6,9H,4,7-8,10,16H2,1-3H3.
What are the key properties of 1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methylpropan-2-amine?
1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methylpropan-2-amine has a molecular weight of 271.79 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methylpropan-2-amine is sourced from PubChem (CID 82354110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).