N,N-dimethyl-2-(3-methyl-5-pentoxycyclohexa-1,3-dien-1-yl)oxyethanamine

C16H29NO2 — CID 123881067

IUPACN,N-dimethyl-2-(3-methyl-5-pentoxycyclohexa-1,3-dien-1-yl)oxyethanamine
SMILESCCCCCOC1C=C(C)C=C(OCCN(C)C)C1
InChIInChI=1S/C16H29NO2/c1-5-6-7-9-18-15-11-14(2)12-16(13-15)19-10-8-17(3)4/h11-12,15H,5-10,13H2,1-4H3
InChIKeyBQDJJKCGWUPQIC-UHFFFAOYSA-N
MW267.41 g/mol
LogP3.37
Rot. Bonds9

About N,N-dimethyl-2-(3-methyl-5-pentoxycyclohexa-1,3-dien-1-yl)oxyethanamine

N,N-dimethyl-2-(3-methyl-5-pentoxycyclohexa-1,3-dien-1-yl)oxyethanamine (PubChem CID 123881067) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is N,N-dimethyl-2-(3-methyl-5-pentoxycyclohexa-1,3-dien-1-yl)oxyethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-(3-methyl-5-pentoxycyclohexa-1,3-dien-1-yl)oxyethanamine
PubChem CID123881067
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC NameN,N-dimethyl-2-(3-methyl-5-pentoxycyclohexa-1,3-dien-1-yl)oxyethanamine
SMILESCCCCCOC1C=C(C)C=C(OCCN(C)C)C1
InChIInChI=1S/C16H29NO2/c1-5-6-7-9-18-15-11-14(2)12-16(13-15)19-10-8-17(3)4/h11-12,15H,5-10,13H2,1-4H3
InChIKeyBQDJJKCGWUPQIC-UHFFFAOYSA-N
XLogP3.37
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.37
H-Bond Donors ≤ 50
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 N,N-dimethyl-2-(3-methyl-5-pentoxycyclohexa-1,3-dien-1-yl)oxyethanamine?
The IUPAC name of N,N-dimethyl-2-(3-methyl-5-pentoxycyclohexa-1,3-dien-1-yl)oxyethanamine (CID 123881067) is N,N-dimethyl-2-(3-methyl-5-pentoxycyclohexa-1,3-dien-1-yl)oxyethanamine.
What is the SMILES notation for N,N-dimethyl-2-(3-methyl-5-pentoxycyclohexa-1,3-dien-1-yl)oxyethanamine?
The canonical SMILES for N,N-dimethyl-2-(3-methyl-5-pentoxycyclohexa-1,3-dien-1-yl)oxyethanamine is CCCCCOC1C=C(C)C=C(OCCN(C)C)C1.
What is the InChIKey of N,N-dimethyl-2-(3-methyl-5-pentoxycyclohexa-1,3-dien-1-yl)oxyethanamine?
The InChIKey is BQDJJKCGWUPQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-5-6-7-9-18-15-11-14(2)12-16(13-15)19-10-8-17(3)4/h11-12,15H,5-10,13H2,1-4H3.
What are the key properties of N,N-dimethyl-2-(3-methyl-5-pentoxycyclohexa-1,3-dien-1-yl)oxyethanamine?
N,N-dimethyl-2-(3-methyl-5-pentoxycyclohexa-1,3-dien-1-yl)oxyethanamine has a molecular weight of 267.41 g/mol, XLogP of 3.37, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(3-methyl-5-pentoxycyclohexa-1,3-dien-1-yl)oxyethanamine is sourced from PubChem (CID 123881067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).