N-[[5-(piperidin-3-ylmethoxy)cyclohexa-2,4-dien-1-yl]methyl]propan-1-amine

C16H28N2O — CID 142041414

IUPACN-[[5-(piperidin-3-ylmethoxy)cyclohexa-2,4-dien-1-yl]methyl]propan-1-amine
SMILESCCCNCC1C=CC=C(OCC2CCCNC2)C1
InChIInChI=1S/C16H28N2O/c1-2-8-17-11-14-5-3-7-16(10-14)19-13-15-6-4-9-18-12-15/h3,5,7,14-15,17-18H,2,4,6,8-13H2,1H3
InChIKeyZWRNZOILCGSYMI-UHFFFAOYSA-N
MW264.41 g/mol
LogP2.46
Rot. Bonds7

About N-[[5-(piperidin-3-ylmethoxy)cyclohexa-2,4-dien-1-yl]methyl]propan-1-amine

N-[[5-(piperidin-3-ylmethoxy)cyclohexa-2,4-dien-1-yl]methyl]propan-1-amine (PubChem CID 142041414) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is N-[[5-(piperidin-3-ylmethoxy)cyclohexa-2,4-dien-1-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(piperidin-3-ylmethoxy)cyclohexa-2,4-dien-1-yl]methyl]propan-1-amine
PubChem CID142041414
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC NameN-[[5-(piperidin-3-ylmethoxy)cyclohexa-2,4-dien-1-yl]methyl]propan-1-amine
SMILESCCCNCC1C=CC=C(OCC2CCCNC2)C1
InChIInChI=1S/C16H28N2O/c1-2-8-17-11-14-5-3-7-16(10-14)19-13-15-6-4-9-18-12-15/h3,5,7,14-15,17-18H,2,4,6,8-13H2,1H3
InChIKeyZWRNZOILCGSYMI-UHFFFAOYSA-N
XLogP2.46
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(5-Fluorocyclohexa-1,5-dien-1-yl)oxymethyl]piperidine
CID 143089574
3-[[6-Methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]piperidine
CID 162598803
3-[[4-(Trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]piperidine
CID 162598812
3-(Cyclohexa-1,5-dien-1-yloxymethyl)piperidine
CID 142125077
3-(Cyclohexa-1,5-dien-1-yloxymethyl)piperidine;molecular hydrogen
CID 142125212
ethane;3-[[(2E,4E)-5-ethenyl-6-methylocta-2,4-dien-3-yl]oxymethyl]piperidine;propane
CID 143089618
(3R)-3-(cyclohexa-1,5-dien-1-yloxymethyl)piperidine
CID 143089643
(3S)-3-(2-cyclohexa-1,3-dien-1-yloxyethyl)piperidine;ethane
CID 143093704
Ethane;4-[(1-methylpiperidin-3-yl)methoxy]cyclohexa-2,4-dien-1-amine
CID 143202030
4-[3-(2-Methylpropyl)cyclohexa-1,3-dien-1-yl]oxypiperidine
CID 143926315
3-(Cyclohexa-1,3-dien-1-yloxymethyl)piperidine
CID 146685265
3-[(6-Methylcyclohexa-1,5-dien-1-yl)oxymethyl]piperidine
CID 166104786

Frequently Asked Questions

What is the IUPAC name of N-[[5-(piperidin-3-ylmethoxy)cyclohexa-2,4-dien-1-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(piperidin-3-ylmethoxy)cyclohexa-2,4-dien-1-yl]methyl]propan-1-amine (CID 142041414) is N-[[5-(piperidin-3-ylmethoxy)cyclohexa-2,4-dien-1-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(piperidin-3-ylmethoxy)cyclohexa-2,4-dien-1-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(piperidin-3-ylmethoxy)cyclohexa-2,4-dien-1-yl]methyl]propan-1-amine is CCCNCC1C=CC=C(OCC2CCCNC2)C1.
What is the InChIKey of N-[[5-(piperidin-3-ylmethoxy)cyclohexa-2,4-dien-1-yl]methyl]propan-1-amine?
The InChIKey is ZWRNZOILCGSYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-2-8-17-11-14-5-3-7-16(10-14)19-13-15-6-4-9-18-12-15/h3,5,7,14-15,17-18H,2,4,6,8-13H2,1H3.
What are the key properties of N-[[5-(piperidin-3-ylmethoxy)cyclohexa-2,4-dien-1-yl]methyl]propan-1-amine?
N-[[5-(piperidin-3-ylmethoxy)cyclohexa-2,4-dien-1-yl]methyl]propan-1-amine has a molecular weight of 264.41 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(piperidin-3-ylmethoxy)cyclohexa-2,4-dien-1-yl]methyl]propan-1-amine is sourced from PubChem (CID 142041414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).