N-[(3-ethoxy-4-hexoxyphenyl)methyl]cyclopropanamine

C18H29NO2 — CID 43278209

IUPACN-[(3-ethoxy-4-hexoxyphenyl)methyl]cyclopropanamine
SMILESCCCCCCOc1ccc(CNC2CC2)cc1OCC
InChIInChI=1S/C18H29NO2/c1-3-5-6-7-12-21-17-11-8-15(13-18(17)20-4-2)14-19-16-9-10-16/h8,11,13,16,19H,3-7,9-10,12,14H2,1-2H3
InChIKeyLDJNKHAKDMIYKC-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.30
Rot. Bonds11

About N-[(3-ethoxy-4-hexoxyphenyl)methyl]cyclopropanamine

N-[(3-ethoxy-4-hexoxyphenyl)methyl]cyclopropanamine (PubChem CID 43278209) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is N-[(3-ethoxy-4-hexoxyphenyl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(3-ethoxy-4-hexoxyphenyl)methyl]cyclopropanamine
PubChem CID43278209
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC NameN-[(3-ethoxy-4-hexoxyphenyl)methyl]cyclopropanamine
SMILESCCCCCCOc1ccc(CNC2CC2)cc1OCC
InChIInChI=1S/C18H29NO2/c1-3-5-6-7-12-21-17-11-8-15(13-18(17)20-4-2)14-19-16-9-10-16/h8,11,13,16,19H,3-7,9-10,12,14H2,1-2H3
InChIKeyLDJNKHAKDMIYKC-UHFFFAOYSA-N
XLogP4.30
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.30
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

N-[[3-ethoxy-4-(3-methylbut-3-enoxy)phenyl]methyl]cyclopropanamine
CID 114471427
N-[[3-methoxy-4-(4-methoxybutoxy)phenyl]methyl]cyclopropanamine
CID 104646908
N-[[4-[(E)-but-2-enoxy]-3-ethoxyphenyl]methyl]cyclopropanamine
CID 60881654
N-[(4-octoxyphenyl)methyl]cyclopropanamine
CID 43213779
N-[[4-(cyclopropylmethoxymethoxy)-3-ethoxyphenyl]methyl]cyclopropanamine
CID 106929132
4-N-[(4-ethoxy-3-methoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62314200
N-[[4-(2,3-dichloroprop-2-enoxy)-3-ethoxyphenyl]methyl]cyclopropanamine
CID 79168172
4-(chloromethyl)-2-ethoxy-1-heptoxybenzene
CID 43129653
N-[5-(3,4-diethoxyphenyl)pentyl]cyclopropanamine
CID 65300915
2-[(3-ethoxy-4-pentoxyphenyl)methylamino]ethanol
CID 92921241
N-[[3-ethoxy-4-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 60882032
N-[(3-bromo-4-propoxyphenyl)methyl]cyclopropanamine
CID 29222762

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-hexoxyphenyl)methyl]cyclopropanamine?
The IUPAC name of N-[(3-ethoxy-4-hexoxyphenyl)methyl]cyclopropanamine (CID 43278209) is N-[(3-ethoxy-4-hexoxyphenyl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(3-ethoxy-4-hexoxyphenyl)methyl]cyclopropanamine?
The canonical SMILES for N-[(3-ethoxy-4-hexoxyphenyl)methyl]cyclopropanamine is CCCCCCOc1ccc(CNC2CC2)cc1OCC.
What is the InChIKey of N-[(3-ethoxy-4-hexoxyphenyl)methyl]cyclopropanamine?
The InChIKey is LDJNKHAKDMIYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-3-5-6-7-12-21-17-11-8-15(13-18(17)20-4-2)14-19-16-9-10-16/h8,11,13,16,19H,3-7,9-10,12,14H2,1-2H3.
What are the key properties of N-[(3-ethoxy-4-hexoxyphenyl)methyl]cyclopropanamine?
N-[(3-ethoxy-4-hexoxyphenyl)methyl]cyclopropanamine has a molecular weight of 291.44 g/mol, XLogP of 4.30, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-hexoxyphenyl)methyl]cyclopropanamine is sourced from PubChem (CID 43278209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).