ethane;methanol;(4R)-4-methoxy-N-methyl-3-pentoxycyclohepta-1,5-dien-1-amine

C19H41NO3 — CID 155704328

IUPACethane;methanol;(4R)-4-methoxy-N-methyl-3-pentoxycyclohepta-1,5-dien-1-amine
SMILESCC.CC.CCCCCOC1C=C(NC)CC=C[C@H]1OC.CO
InChIInChI=1S/C14H25NO2.2C2H6.CH4O/c1-4-5-6-10-17-14-11-12(15-2)8-7-9-13(14)16-3;3*1-2/h7,9,11,13-15H,4-6,8,10H2,1-3H3;2*1-2H3;2H,1H3/t13-,14?;;;/m1.../s1
InChIKeyMOGTYQRFSCZZHF-NSFYLPGLSA-N
MW331.54 g/mol
LogP4.30
Rot. Bonds7

About ethane;methanol;(4R)-4-methoxy-N-methyl-3-pentoxycyclohepta-1,5-dien-1-amine

ethane;methanol;(4R)-4-methoxy-N-methyl-3-pentoxycyclohepta-1,5-dien-1-amine (PubChem CID 155704328) has the molecular formula C19H41NO3 and a molecular weight of 331.54 g/mol. Its IUPAC name is ethane;methanol;(4R)-4-methoxy-N-methyl-3-pentoxycyclohepta-1,5-dien-1-amine.

Molecular Properties

Compound Nameethane;methanol;(4R)-4-methoxy-N-methyl-3-pentoxycyclohepta-1,5-dien-1-amine
PubChem CID155704328
Molecular FormulaC19H41NO3
Molecular Weight331.54 g/mol
Exact Mass331.31
IUPAC Nameethane;methanol;(4R)-4-methoxy-N-methyl-3-pentoxycyclohepta-1,5-dien-1-amine
SMILESCC.CC.CCCCCOC1C=C(NC)CC=C[C@H]1OC.CO
InChIInChI=1S/C14H25NO2.2C2H6.CH4O/c1-4-5-6-10-17-14-11-12(15-2)8-7-9-13(14)16-3;3*1-2/h7,9,11,13-15H,4-6,8,10H2,1-3H3;2*1-2H3;2H,1H3/t13-,14?;;;/m1.../s1
InChIKeyMOGTYQRFSCZZHF-NSFYLPGLSA-N
XLogP4.30
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.54
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R,2S)-2-butoxycyclopent-3-en-1-yl]-N-hydroxycarbamate
CID 101466013
tert-butyl N-[(1R,2R)-2-butoxycyclopent-3-en-1-yl]-N-hydroxycarbamate
CID 101466009
3-butoxy-4-(2-methoxyethyl)cyclopentene
CID 118406794
(1S,2R,3R,4S,5S,6R)-3,4,5,6-tetrabutoxycyclohexane-1,2-diol
CID 70406349
6-butoxycyclohexa-2,4-diene-1-carboxylic acid
CID 175024071
4-acetamido-5-amino-3-heptoxycyclohexene-1-carboxylic acid
CID 22209881
3-heptoxy-N-methylcyclobutan-1-amine
CID 66356812
5-nonoxycyclopenta-1,3-diene
CID 172821169
[(1S,2R,3S,4S,5R,6R)-2,3-dibutoxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
CID 18394293
1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69473863
dibutyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 153407022
methyl (3R,4R,5S)-5-amino-4-(3-oxopropylamino)-3-pentoxycyclohexene-1-carboxylate
CID 87619758

Frequently Asked Questions

What is the IUPAC name of ethane;methanol;(4R)-4-methoxy-N-methyl-3-pentoxycyclohepta-1,5-dien-1-amine?
The IUPAC name of ethane;methanol;(4R)-4-methoxy-N-methyl-3-pentoxycyclohepta-1,5-dien-1-amine (CID 155704328) is ethane;methanol;(4R)-4-methoxy-N-methyl-3-pentoxycyclohepta-1,5-dien-1-amine.
What is the SMILES notation for ethane;methanol;(4R)-4-methoxy-N-methyl-3-pentoxycyclohepta-1,5-dien-1-amine?
The canonical SMILES for ethane;methanol;(4R)-4-methoxy-N-methyl-3-pentoxycyclohepta-1,5-dien-1-amine is CC.CC.CCCCCOC1C=C(NC)CC=C[C@H]1OC.CO.
What is the InChIKey of ethane;methanol;(4R)-4-methoxy-N-methyl-3-pentoxycyclohepta-1,5-dien-1-amine?
The InChIKey is MOGTYQRFSCZZHF-NSFYLPGLSA-N. The full InChI is InChI=1S/C14H25NO2.2C2H6.CH4O/c1-4-5-6-10-17-14-11-12(15-2)8-7-9-13(14)16-3;3*1-2/h7,9,11,13-15H,4-6,8,10H2,1-3H3;2*1-2H3;2H,1H3/t13-,14?;;;/m1.../s1.
What are the key properties of ethane;methanol;(4R)-4-methoxy-N-methyl-3-pentoxycyclohepta-1,5-dien-1-amine?
ethane;methanol;(4R)-4-methoxy-N-methyl-3-pentoxycyclohepta-1,5-dien-1-amine has a molecular weight of 331.54 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanol;(4R)-4-methoxy-N-methyl-3-pentoxycyclohepta-1,5-dien-1-amine is sourced from PubChem (CID 155704328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).