3-[4-(1-butylazetidin-3-yl)butan-2-yl]-4-methyl-5-[3-methyl-5-[[methyl(propan-2-yl)amino]methyl]nonan-5-yl]cyclohex-2-en-1-amine

C33H65N3 — CID 130371819

IUPAC3-[4-(1-butylazetidin-3-yl)butan-2-yl]-4-methyl-5-[3-methyl-5-[[methyl(propan-2-yl)amino]methyl]nonan-5-yl]cyclohex-2-en-1-amine
SMILESCCCCN1CC(CCC(C)C2=CC(N)CC(C(CCCC)(CC(C)CC)CN(C)C(C)C)C2C)C1
InChIInChI=1S/C33H65N3/c1-10-13-17-33(21-26(6)12-3,24-35(9)25(4)5)32-20-30(34)19-31(28(32)8)27(7)15-16-29-22-36(23-29)18-14-11-2/h19,25-30,32H,10-18,20-24,34H2,1-9H3
InChIKeyOALOAZSBFZFCLY-UHFFFAOYSA-N
MW503.90 g/mol
LogP8.00
Rot. Bonds17

About 3-[4-(1-butylazetidin-3-yl)butan-2-yl]-4-methyl-5-[3-methyl-5-[[methyl(propan-2-yl)amino]methyl]nonan-5-yl]cyclohex-2-en-1-amine

3-[4-(1-butylazetidin-3-yl)butan-2-yl]-4-methyl-5-[3-methyl-5-[[methyl(propan-2-yl)amino]methyl]nonan-5-yl]cyclohex-2-en-1-amine (PubChem CID 130371819) has the molecular formula C33H65N3 and a molecular weight of 503.90 g/mol. Its IUPAC name is 3-[4-(1-butylazetidin-3-yl)butan-2-yl]-4-methyl-5-[3-methyl-5-[[methyl(propan-2-yl)amino]methyl]nonan-5-yl]cyclohex-2-en-1-amine.

Molecular Properties

Compound Name3-[4-(1-butylazetidin-3-yl)butan-2-yl]-4-methyl-5-[3-methyl-5-[[methyl(propan-2-yl)amino]methyl]nonan-5-yl]cyclohex-2-en-1-amine
PubChem CID130371819
Molecular FormulaC33H65N3
Molecular Weight503.90 g/mol
Exact Mass503.52
IUPAC Name3-[4-(1-butylazetidin-3-yl)butan-2-yl]-4-methyl-5-[3-methyl-5-[[methyl(propan-2-yl)amino]methyl]nonan-5-yl]cyclohex-2-en-1-amine
SMILESCCCCN1CC(CCC(C)C2=CC(N)CC(C(CCCC)(CC(C)CC)CN(C)C(C)C)C2C)C1
InChIInChI=1S/C33H65N3/c1-10-13-17-33(21-26(6)12-3,24-35(9)25(4)5)32-20-30(34)19-31(28(32)8)27(7)15-16-29-22-36(23-29)18-14-11-2/h19,25-30,32H,10-18,20-24,34H2,1-9H3
InChIKeyOALOAZSBFZFCLY-UHFFFAOYSA-N
XLogP8.00
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.90
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-(1-butylazetidin-3-yl)butan-2-yl]-4-methyl-5-[3-methyl-5-[[methyl(propan-2-yl)amino]methyl]nonan-5-yl]cyclohex-2-en-1-amine with MolForge

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Related Compounds

5-[(2R)-2-(1-aminopropyl)-4-(1-ethylazetidin-3-yl)-2-methylhexyl]-3-(trifluoromethyl)cyclohex-3-en-1-amine
CID 156088186
1-[1-[(6,6-Dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]piperidin-4-yl]ethanamine
CID 69738970
1-N-(17,18-dimethylnonadec-10-enyl)-7-methyl-3-(2-methylbutyl)-6-N-(3,3,4-trimethylhexyl)nonane-1,6-diamine
CID 91367010
4-Tert-butyl-2-(7-tert-butylcycloocten-1-yl)piperidine
CID 91561481
(1S)-1-(azetidin-1-yl)-N'-cyclohex-2-en-1-yl-5-(2,3-dimethyldec-3-en-4-yl)-5-methylhexane-1,6-diamine
CID 117907523
6-[12-(Dimethylamino)-14-ethyl-2,3,13,13,15-pentamethyloctadecan-2-yl]cyclohex-2-en-1-amine
CID 118198658
29-[18-(dimethylamino)hexacos-9-enyl]-10-N,10-N,28,28-tetramethylheptapentaconta-18,48,51-triene-10,36-diamine
CID 118341461
N-ethyl-11-(2-ethyl-4-methylazetidin-1-yl)-3,7-dimethylcyclotridec-5-en-1-amine
CID 123247551
1-N-ethyl-2-ethylidene-1-N,3-dimethyl-4-spiro[2.3]hexan-2-ylpentane-1,4-diamine
CID 123257586
2-Methyl-3-(4-methylcyclohexen-1-yl)-3-(2-methylpropyl)azetidine
CID 123612829
4-(5-amino-1-cyclohept-2-en-1-yl-2-methylpentan-3-yl)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-3-amine
CID 123748516
2-[6-(2,3-Dimethylbutyl)-2-(3-methylhexan-3-yl)-3-methylidene-2,4-dihydropyridin-1-yl]propan-1-amine
CID 123776920

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-butylazetidin-3-yl)butan-2-yl]-4-methyl-5-[3-methyl-5-[[methyl(propan-2-yl)amino]methyl]nonan-5-yl]cyclohex-2-en-1-amine?
The IUPAC name of 3-[4-(1-butylazetidin-3-yl)butan-2-yl]-4-methyl-5-[3-methyl-5-[[methyl(propan-2-yl)amino]methyl]nonan-5-yl]cyclohex-2-en-1-amine (CID 130371819) is 3-[4-(1-butylazetidin-3-yl)butan-2-yl]-4-methyl-5-[3-methyl-5-[[methyl(propan-2-yl)amino]methyl]nonan-5-yl]cyclohex-2-en-1-amine.
What is the SMILES notation for 3-[4-(1-butylazetidin-3-yl)butan-2-yl]-4-methyl-5-[3-methyl-5-[[methyl(propan-2-yl)amino]methyl]nonan-5-yl]cyclohex-2-en-1-amine?
The canonical SMILES for 3-[4-(1-butylazetidin-3-yl)butan-2-yl]-4-methyl-5-[3-methyl-5-[[methyl(propan-2-yl)amino]methyl]nonan-5-yl]cyclohex-2-en-1-amine is CCCCN1CC(CCC(C)C2=CC(N)CC(C(CCCC)(CC(C)CC)CN(C)C(C)C)C2C)C1.
What is the InChIKey of 3-[4-(1-butylazetidin-3-yl)butan-2-yl]-4-methyl-5-[3-methyl-5-[[methyl(propan-2-yl)amino]methyl]nonan-5-yl]cyclohex-2-en-1-amine?
The InChIKey is OALOAZSBFZFCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H65N3/c1-10-13-17-33(21-26(6)12-3,24-35(9)25(4)5)32-20-30(34)19-31(28(32)8)27(7)15-16-29-22-36(23-29)18-14-11-2/h19,25-30,32H,10-18,20-24,34H2,1-9H3.
What are the key properties of 3-[4-(1-butylazetidin-3-yl)butan-2-yl]-4-methyl-5-[3-methyl-5-[[methyl(propan-2-yl)amino]methyl]nonan-5-yl]cyclohex-2-en-1-amine?
3-[4-(1-butylazetidin-3-yl)butan-2-yl]-4-methyl-5-[3-methyl-5-[[methyl(propan-2-yl)amino]methyl]nonan-5-yl]cyclohex-2-en-1-amine has a molecular weight of 503.90 g/mol, XLogP of 8.00, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-butylazetidin-3-yl)butan-2-yl]-4-methyl-5-[3-methyl-5-[[methyl(propan-2-yl)amino]methyl]nonan-5-yl]cyclohex-2-en-1-amine is sourced from PubChem (CID 130371819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).