1-[3-chloro-4-(cyclopropylmethoxymethoxy)phenyl]ethanamine

C13H18ClNO2 — CID 106929435

IUPAC1-[3-chloro-4-(cyclopropylmethoxymethoxy)phenyl]ethanamine
SMILESCC(N)c1ccc(OCOCC2CC2)c(Cl)c1
InChIInChI=1S/C13H18ClNO2/c1-9(15)11-4-5-13(12(14)6-11)17-8-16-7-10-2-3-10/h4-6,9-10H,2-3,7-8,15H2,1H3
InChIKeyIMQPMCVSCAVAQZ-UHFFFAOYSA-N
MW255.75 g/mol
LogP3.12
Rot. Bonds6

About 1-[3-chloro-4-(cyclopropylmethoxymethoxy)phenyl]ethanamine

1-[3-chloro-4-(cyclopropylmethoxymethoxy)phenyl]ethanamine (PubChem CID 106929435) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 1-[3-chloro-4-(cyclopropylmethoxymethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-(cyclopropylmethoxymethoxy)phenyl]ethanamine
PubChem CID106929435
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name1-[3-chloro-4-(cyclopropylmethoxymethoxy)phenyl]ethanamine
SMILESCC(N)c1ccc(OCOCC2CC2)c(Cl)c1
InChIInChI=1S/C13H18ClNO2/c1-9(15)11-4-5-13(12(14)6-11)17-8-16-7-10-2-3-10/h4-6,9-10H,2-3,7-8,15H2,1H3
InChIKeyIMQPMCVSCAVAQZ-UHFFFAOYSA-N
XLogP3.12
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[3-(cyclopropylmethoxymethoxy)phenyl]ethanamine
CID 106929329
(1R)-1-(3-chloro-4-ethoxyphenyl)ethanamine
CID 51396913
1-[2-(cyclopropylmethoxymethoxy)-4-methylphenyl]ethanamine
CID 106929334
5-[[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]methyl]pyrrolidin-2-one
CID 114281552
1-[3-chloro-4-(cyclopropylmethoxy)phenyl]-N-ethylethanamine
CID 62911548
1-[4-(cyclopropylmethoxymethoxy)-3-fluorophenyl]ethanol
CID 106929835
1-[3-chloro-4-(2-propan-2-yloxyethoxy)phenyl]ethanamine
CID 62912402
(1S)-1-[3-chloro-4-(4-methoxybutoxy)phenyl]ethanamine
CID 113436828
(1S)-1-(3-chloro-4-cyclopentyloxyphenyl)ethanamine
CID 78937707
1-[2-[3-chloro-4-(cyclopropylmethoxy)phenoxy]quinolin-6-yl]ethanamine
CID 91092196
3-[3-chloro-4-(cyclopropylmethoxy)phenyl]butanal
CID 117384856
1-(3-chloro-4-hexoxyphenyl)ethanamine
CID 55130353

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(cyclopropylmethoxymethoxy)phenyl]ethanamine?
The IUPAC name of 1-[3-chloro-4-(cyclopropylmethoxymethoxy)phenyl]ethanamine (CID 106929435) is 1-[3-chloro-4-(cyclopropylmethoxymethoxy)phenyl]ethanamine.
What is the SMILES notation for 1-[3-chloro-4-(cyclopropylmethoxymethoxy)phenyl]ethanamine?
The canonical SMILES for 1-[3-chloro-4-(cyclopropylmethoxymethoxy)phenyl]ethanamine is CC(N)c1ccc(OCOCC2CC2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(cyclopropylmethoxymethoxy)phenyl]ethanamine?
The InChIKey is IMQPMCVSCAVAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-9(15)11-4-5-13(12(14)6-11)17-8-16-7-10-2-3-10/h4-6,9-10H,2-3,7-8,15H2,1H3.
What are the key properties of 1-[3-chloro-4-(cyclopropylmethoxymethoxy)phenyl]ethanamine?
1-[3-chloro-4-(cyclopropylmethoxymethoxy)phenyl]ethanamine has a molecular weight of 255.75 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(cyclopropylmethoxymethoxy)phenyl]ethanamine is sourced from PubChem (CID 106929435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).