1-(4-chlorophenoxy)-3-propoxypropan-2-amine

C12H18ClNO2 — CID 105165280

IUPAC1-(4-chlorophenoxy)-3-propoxypropan-2-amine
SMILESCCCOCC(N)COc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO2/c1-2-7-15-8-11(14)9-16-12-5-3-10(13)4-6-12/h3-6,11H,2,7-9,14H2,1H3
InChIKeyHRPHEXJKTKYWAO-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.47
Rot. Bonds7

About 1-(4-chlorophenoxy)-3-propoxypropan-2-amine

1-(4-chlorophenoxy)-3-propoxypropan-2-amine (PubChem CID 105165280) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3-propoxypropan-2-amine.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-3-propoxypropan-2-amine
PubChem CID105165280
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name1-(4-chlorophenoxy)-3-propoxypropan-2-amine
SMILESCCCOCC(N)COc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO2/c1-2-7-15-8-11(14)9-16-12-5-3-10(13)4-6-12/h3-6,11H,2,7-9,14H2,1H3
InChIKeyHRPHEXJKTKYWAO-UHFFFAOYSA-N
XLogP2.47
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.47
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

1-(4-chlorophenoxy)-N-ethyl-3-propoxypropan-2-amine
CID 105165293
3-(4-chlorophenoxy)-1-N,1-N-dimethylpropane-1,2-diamine
CID 116820989
1-(4-chlorophenoxy)-3-(4-ethylphenyl)propan-2-amine
CID 105101373
3-amino-4-(4-chlorophenoxy)butanenitrile
CID 82126783
(4-butoxyphenyl)-(4-chlorophenyl)methanamine
CID 105076576
1-(4-chloro-2-fluorophenyl)-3-propoxypropan-2-amine
CID 114855448
3-amino-4-(4-propoxyphenoxy)butan-1-ol
CID 64899439
1-(4-chlorophenoxy)-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-amine
CID 105162518
1-(4-chlorophenoxy)-6,6-dimethylhept-4-yn-2-amine
CID 114190590
1-(3,5-dichloro-2-pyridinyl)-2-propoxyethanamine
CID 79780789
1-(4-chlorophenoxy)-3-(2-chlorophenyl)propan-2-amine
CID 105096248
1-chloro-4-(2,2-dichloroethoxy)benzene
CID 143327001

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3-propoxypropan-2-amine?
The IUPAC name of 1-(4-chlorophenoxy)-3-propoxypropan-2-amine (CID 105165280) is 1-(4-chlorophenoxy)-3-propoxypropan-2-amine.
What is the SMILES notation for 1-(4-chlorophenoxy)-3-propoxypropan-2-amine?
The canonical SMILES for 1-(4-chlorophenoxy)-3-propoxypropan-2-amine is CCCOCC(N)COc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenoxy)-3-propoxypropan-2-amine?
The InChIKey is HRPHEXJKTKYWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-2-7-15-8-11(14)9-16-12-5-3-10(13)4-6-12/h3-6,11H,2,7-9,14H2,1H3.
What are the key properties of 1-(4-chlorophenoxy)-3-propoxypropan-2-amine?
1-(4-chlorophenoxy)-3-propoxypropan-2-amine has a molecular weight of 243.73 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-3-propoxypropan-2-amine is sourced from PubChem (CID 105165280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).