3-[3-(2-chlorophenoxy)propoxy]propan-1-amine

C12H18ClNO2 — CID 82353356

IUPAC3-[3-(2-chlorophenoxy)propoxy]propan-1-amine
SMILESNCCCOCCCOc1ccccc1Cl
InChIInChI=1S/C12H18ClNO2/c13-11-5-1-2-6-12(11)16-10-4-9-15-8-3-7-14/h1-2,5-6H,3-4,7-10,14H2
InChIKeyJVUWYNJKAFSVCN-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.47
Rot. Bonds8

About 3-[3-(2-chlorophenoxy)propoxy]propan-1-amine

3-[3-(2-chlorophenoxy)propoxy]propan-1-amine (PubChem CID 82353356) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 3-[3-(2-chlorophenoxy)propoxy]propan-1-amine.

Molecular Properties

Compound Name3-[3-(2-chlorophenoxy)propoxy]propan-1-amine
PubChem CID82353356
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name3-[3-(2-chlorophenoxy)propoxy]propan-1-amine
SMILESNCCCOCCCOc1ccccc1Cl
InChIInChI=1S/C12H18ClNO2/c13-11-5-1-2-6-12(11)16-10-4-9-15-8-3-7-14/h1-2,5-6H,3-4,7-10,14H2
InChIKeyJVUWYNJKAFSVCN-UHFFFAOYSA-N
XLogP2.47
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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

3-[3-(2-methylphenoxy)propoxy]propan-1-amine
CID 82353342
N'-[2-(2-chlorophenoxy)ethyl]ethane-1,2-diamine
CID 69274969
3-[3-(2-ethylphenoxy)propoxy]propan-1-amine
CID 82353346
2-[3-[3-(2-aminophenoxy)propoxy]propoxy]aniline
CID 102305462
3-(2-chlorophenoxy)propyl acetate
CID 59706608
1-chloro-2-(4-methoxybutoxy)benzene
CID 59339544
3-[3-(4-chloro-2-methylphenoxy)propoxy]propan-1-amine
CID 82353373
1-butoxy-2-chlorobenzene;2-(2-hydroxyethoxy)ethanol
CID 22382209
2-(3-naphthalen-1-yloxypropoxy)ethanamine
CID 82353335
3-(4-phenoxybutoxy)propan-1-amine
CID 82352658
bis[2-(2-chlorophenoxy)ethyl] oxalate
CID 68775442
1-chloro-2-(4-methylpentoxy)benzene
CID 59060951

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chlorophenoxy)propoxy]propan-1-amine?
The IUPAC name of 3-[3-(2-chlorophenoxy)propoxy]propan-1-amine (CID 82353356) is 3-[3-(2-chlorophenoxy)propoxy]propan-1-amine.
What is the SMILES notation for 3-[3-(2-chlorophenoxy)propoxy]propan-1-amine?
The canonical SMILES for 3-[3-(2-chlorophenoxy)propoxy]propan-1-amine is NCCCOCCCOc1ccccc1Cl.
What is the InChIKey of 3-[3-(2-chlorophenoxy)propoxy]propan-1-amine?
The InChIKey is JVUWYNJKAFSVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2/c13-11-5-1-2-6-12(11)16-10-4-9-15-8-3-7-14/h1-2,5-6H,3-4,7-10,14H2.
What are the key properties of 3-[3-(2-chlorophenoxy)propoxy]propan-1-amine?
3-[3-(2-chlorophenoxy)propoxy]propan-1-amine has a molecular weight of 243.73 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chlorophenoxy)propoxy]propan-1-amine is sourced from PubChem (CID 82353356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).