[3-[3-(3,4-dimethylcyclohexyl)oxypropoxy]phenyl]methanamine

C18H29NO2 — CID 64744334

IUPAC[3-[3-(3,4-dimethylcyclohexyl)oxypropoxy]phenyl]methanamine
SMILESCC1CCC(OCCCOc2cccc(CN)c2)CC1C
InChIInChI=1S/C18H29NO2/c1-14-7-8-18(11-15(14)2)21-10-4-9-20-17-6-3-5-16(12-17)13-19/h3,5-6,12,14-15,18H,4,7-11,13,19H2,1-2H3
InChIKeyIRSPCJQTIINGEA-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.76
Rot. Bonds7

About [3-[3-(3,4-dimethylcyclohexyl)oxypropoxy]phenyl]methanamine

[3-[3-(3,4-dimethylcyclohexyl)oxypropoxy]phenyl]methanamine (PubChem CID 64744334) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is [3-[3-(3,4-dimethylcyclohexyl)oxypropoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-[3-(3,4-dimethylcyclohexyl)oxypropoxy]phenyl]methanamine
PubChem CID64744334
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name[3-[3-(3,4-dimethylcyclohexyl)oxypropoxy]phenyl]methanamine
SMILESCC1CCC(OCCCOc2cccc(CN)c2)CC1C
InChIInChI=1S/C18H29NO2/c1-14-7-8-18(11-15(14)2)21-10-4-9-20-17-6-3-5-16(12-17)13-19/h3,5-6,12,14-15,18H,4,7-11,13,19H2,1-2H3
InChIKeyIRSPCJQTIINGEA-UHFFFAOYSA-N
XLogP3.76
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.76
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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Frequently Asked Questions

What is the IUPAC name of [3-[3-(3,4-dimethylcyclohexyl)oxypropoxy]phenyl]methanamine?
The IUPAC name of [3-[3-(3,4-dimethylcyclohexyl)oxypropoxy]phenyl]methanamine (CID 64744334) is [3-[3-(3,4-dimethylcyclohexyl)oxypropoxy]phenyl]methanamine.
What is the SMILES notation for [3-[3-(3,4-dimethylcyclohexyl)oxypropoxy]phenyl]methanamine?
The canonical SMILES for [3-[3-(3,4-dimethylcyclohexyl)oxypropoxy]phenyl]methanamine is CC1CCC(OCCCOc2cccc(CN)c2)CC1C.
What is the InChIKey of [3-[3-(3,4-dimethylcyclohexyl)oxypropoxy]phenyl]methanamine?
The InChIKey is IRSPCJQTIINGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-14-7-8-18(11-15(14)2)21-10-4-9-20-17-6-3-5-16(12-17)13-19/h3,5-6,12,14-15,18H,4,7-11,13,19H2,1-2H3.
What are the key properties of [3-[3-(3,4-dimethylcyclohexyl)oxypropoxy]phenyl]methanamine?
[3-[3-(3,4-dimethylcyclohexyl)oxypropoxy]phenyl]methanamine has a molecular weight of 291.44 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3,4-dimethylcyclohexyl)oxypropoxy]phenyl]methanamine is sourced from PubChem (CID 64744334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).