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

C12H18ClNO — CID 29015603

IUPAC3-(2-chlorophenoxy)-N-propylpropan-1-amine
SMILESCCCNCCCOc1ccccc1Cl
InChIInChI=1S/C12H18ClNO/c1-2-8-14-9-5-10-15-12-7-4-3-6-11(12)13/h3-4,6-7,14H,2,5,8-10H2,1H3
InChIKeyANEHAHWNRVKRKQ-UHFFFAOYSA-N
MW227.74 g/mol
LogP3.11
Rot. Bonds7

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

3-(2-chlorophenoxy)-N-propylpropan-1-amine (PubChem CID 29015603) has the molecular formula C12H18ClNO and a molecular weight of 227.74 g/mol. Its IUPAC name is 3-(2-chlorophenoxy)-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-(2-chlorophenoxy)-N-propylpropan-1-amine
PubChem CID29015603
Molecular FormulaC12H18ClNO
Molecular Weight227.74 g/mol
Exact Mass227.11
IUPAC Name3-(2-chlorophenoxy)-N-propylpropan-1-amine
SMILESCCCNCCCOc1ccccc1Cl
InChIInChI=1S/C12H18ClNO/c1-2-8-14-9-5-10-15-12-7-4-3-6-11(12)13/h3-4,6-7,14H,2,5,8-10H2,1H3
InChIKeyANEHAHWNRVKRKQ-UHFFFAOYSA-N
XLogP3.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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

N-butyl-5-(2-chlorophenoxy)pentan-1-amine
CID 2247459
3-(2-methylphenoxy)-N-propylpropan-1-amine
CID 29015661
N'-[2-(2-chlorophenoxy)ethyl]ethane-1,2-diamine
CID 69274969
N-[3-(2,3-dichlorophenoxy)propyl]butan-1-amine
CID 2248430
2-butoxy-N-[2-(2-chlorophenoxy)ethyl]aniline
CID 54801671
N-butyl-4-(2,3-dichlorophenoxy)butan-1-amine
CID 2248800
5-(2-chloro-4-fluorophenoxy)-N-propylpentan-1-amine
CID 62451912
4-(2-fluorophenoxy)-N-propylbutan-1-amine
CID 62452469
N-[2-(2-ethylphenoxy)ethyl]propan-1-amine
CID 43364346
N-[2-(2-fluorophenoxy)ethyl]propan-1-amine
CID 28879092
N-[2-(2-chlorophenoxy)ethyl]-4-propoxyaniline
CID 54798999
N-[2-(2-chloro-4-phenylphenoxy)ethyl]butan-1-amine
CID 63506720

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenoxy)-N-propylpropan-1-amine?
The IUPAC name of 3-(2-chlorophenoxy)-N-propylpropan-1-amine (CID 29015603) is 3-(2-chlorophenoxy)-N-propylpropan-1-amine.
What is the SMILES notation for 3-(2-chlorophenoxy)-N-propylpropan-1-amine?
The canonical SMILES for 3-(2-chlorophenoxy)-N-propylpropan-1-amine is CCCNCCCOc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenoxy)-N-propylpropan-1-amine?
The InChIKey is ANEHAHWNRVKRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-2-8-14-9-5-10-15-12-7-4-3-6-11(12)13/h3-4,6-7,14H,2,5,8-10H2,1H3.
What are the key properties of 3-(2-chlorophenoxy)-N-propylpropan-1-amine?
3-(2-chlorophenoxy)-N-propylpropan-1-amine has a molecular weight of 227.74 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenoxy)-N-propylpropan-1-amine is sourced from PubChem (CID 29015603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).