N-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]-1-methylpiperidin-4-amine

C16H28N2O — CID 167000989

IUPACN-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]-1-methylpiperidin-4-amine
SMILESC[C@@H]1C=C(OCCNC2CCN(C)CC2)C=C[C@@H]1C
InChIInChI=1S/C16H28N2O/c1-13-4-5-16(12-14(13)2)19-11-8-17-15-6-9-18(3)10-7-15/h4-5,12-15,17H,6-11H2,1-3H3/t13-,14+/m0/s1
InChIKeyZEOVVFULEPHPIW-UONOGXRCSA-N
MW264.41 g/mol
LogP2.41
Rot. Bonds5

About N-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]-1-methylpiperidin-4-amine

N-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]-1-methylpiperidin-4-amine (PubChem CID 167000989) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is N-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]-1-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]-1-methylpiperidin-4-amine
PubChem CID167000989
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC NameN-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]-1-methylpiperidin-4-amine
SMILESC[C@@H]1C=C(OCCNC2CCN(C)CC2)C=C[C@@H]1C
InChIInChI=1S/C16H28N2O/c1-13-4-5-16(12-14(13)2)19-11-8-17-15-6-9-18(3)10-7-15/h4-5,12-15,17H,6-11H2,1-3H3/t13-,14+/m0/s1
InChIKeyZEOVVFULEPHPIW-UONOGXRCSA-N
XLogP2.41
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]-1-methylpiperidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]-1-methylpiperidin-4-amine?
The IUPAC name of N-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]-1-methylpiperidin-4-amine (CID 167000989) is N-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]-1-methylpiperidin-4-amine.
What is the SMILES notation for N-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]-1-methylpiperidin-4-amine?
The canonical SMILES for N-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]-1-methylpiperidin-4-amine is C[C@@H]1C=C(OCCNC2CCN(C)CC2)C=C[C@@H]1C.
What is the InChIKey of N-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]-1-methylpiperidin-4-amine?
The InChIKey is ZEOVVFULEPHPIW-UONOGXRCSA-N. The full InChI is InChI=1S/C16H28N2O/c1-13-4-5-16(12-14(13)2)19-11-8-17-15-6-9-18(3)10-7-15/h4-5,12-15,17H,6-11H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of N-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]-1-methylpiperidin-4-amine?
N-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]-1-methylpiperidin-4-amine has a molecular weight of 264.41 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 167000989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).