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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Related Compounds

CID 54095924
CID 54095924
CID 57218035
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CID 89688793
CID 89688793
CID 89688794
CID 89688794
CID 90443583
CID 90443583
CID 138518898
CID 138518898
CID 142074190
CID 142074190
CID 143249529
CID 143249529
CID 143792123
CID 143792123
CID 143935676
CID 143935676
CID 143935689
CID 143935689
CID 155031392
CID 155031392

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).