2-(3-chlorophenoxy)-N-propylpropan-1-amine

C12H18ClNO — CID 62227786

IUPAC2-(3-chlorophenoxy)-N-propylpropan-1-amine
SMILESCCCNCC(C)Oc1cccc(Cl)c1
InChIInChI=1S/C12H18ClNO/c1-3-7-14-9-10(2)15-12-6-4-5-11(13)8-12/h4-6,8,10,14H,3,7,9H2,1-2H3
InChIKeyYNRAAOFEFLTRJU-UHFFFAOYSA-N
MW227.74 g/mol
LogP3.11
Rot. Bonds6

About 2-(3-chlorophenoxy)-N-propylpropan-1-amine

2-(3-chlorophenoxy)-N-propylpropan-1-amine (PubChem CID 62227786) has the molecular formula C12H18ClNO and a molecular weight of 227.74 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-N-propylpropan-1-amine.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-N-propylpropan-1-amine
PubChem CID62227786
Molecular FormulaC12H18ClNO
Molecular Weight227.74 g/mol
Exact Mass227.11
IUPAC Name2-(3-chlorophenoxy)-N-propylpropan-1-amine
SMILESCCCNCC(C)Oc1cccc(Cl)c1
InChIInChI=1S/C12H18ClNO/c1-3-7-14-9-10(2)15-12-6-4-5-11(13)8-12/h4-6,8,10,14H,3,7,9H2,1-2H3
InChIKeyYNRAAOFEFLTRJU-UHFFFAOYSA-N
XLogP3.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenoxy)-N-(cyclopropylmethyl)propan-1-amine
CID 62228542
N-benzyl-2-(3-chlorophenoxy)propan-1-amine
CID 55053571
N,N-dimethyl-3-[1-(propylamino)propan-2-yloxy]aniline
CID 62485408
2-naphthalen-2-yloxy-N-propylpropan-1-amine
CID 42630142
1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512865
2-(4-chloro-3-ethylphenoxy)-N-propylpropan-1-amine
CID 62485185
N-[2-(4-chlorophenoxy)propyl]heptan-1-amine
CID 54797550
1-chloro-3-(1-methoxypropan-2-yloxy)benzene
CID 64765471
N-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(methylamino)propanamide
CID 119807128
N-[2-(3-methylsulfonylphenoxy)propyl]pentan-1-amine
CID 62582496
2-(2,6-dimethylphenoxy)-N-propylpropan-1-amine
CID 54798323
N-[2-(3-ethoxyphenoxy)propyl]-2-methylpropan-1-amine
CID 55073189

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-N-propylpropan-1-amine?
The IUPAC name of 2-(3-chlorophenoxy)-N-propylpropan-1-amine (CID 62227786) is 2-(3-chlorophenoxy)-N-propylpropan-1-amine.
What is the SMILES notation for 2-(3-chlorophenoxy)-N-propylpropan-1-amine?
The canonical SMILES for 2-(3-chlorophenoxy)-N-propylpropan-1-amine is CCCNCC(C)Oc1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenoxy)-N-propylpropan-1-amine?
The InChIKey is YNRAAOFEFLTRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-3-7-14-9-10(2)15-12-6-4-5-11(13)8-12/h4-6,8,10,14H,3,7,9H2,1-2H3.
What are the key properties of 2-(3-chlorophenoxy)-N-propylpropan-1-amine?
2-(3-chlorophenoxy)-N-propylpropan-1-amine has a molecular weight of 227.74 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-N-propylpropan-1-amine is sourced from PubChem (CID 62227786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).