(3Z)-3-[(Z)-but-2-enylidene]-N-pentylcyclohexan-1-amine;ethane;ethene;hydrate

C19H39NO — CID 142978541

IUPAC(3Z)-3-[(Z)-but-2-enylidene]-N-pentylcyclohexan-1-amine;ethane;ethene;hydrate
SMILESC/C=C\C=C1\CCCC(NCCCCC)C1.C=C.CC.O
InChIInChI=1S/C15H27N.C2H6.C2H4.H2O/c1-3-5-7-12-16-15-11-8-10-14(13-15)9-6-4-2;2*1-2;/h4,6,9,15-16H,3,5,7-8,10-13H2,1-2H3;1-2H3;1-2H2;1H2/b6-4-,14-9-;;;
InChIKeyNQLZQTQIZVRQGP-HICCKAEVSA-N
MW297.53 g/mol
LogP5.22
Rot. Bonds6

About (3Z)-3-[(Z)-but-2-enylidene]-N-pentylcyclohexan-1-amine;ethane;ethene;hydrate

(3Z)-3-[(Z)-but-2-enylidene]-N-pentylcyclohexan-1-amine;ethane;ethene;hydrate (PubChem CID 142978541) has the molecular formula C19H39NO and a molecular weight of 297.53 g/mol. Its IUPAC name is (3Z)-3-[(Z)-but-2-enylidene]-N-pentylcyclohexan-1-amine;ethane;ethene;hydrate.

Molecular Properties

Compound Name(3Z)-3-[(Z)-but-2-enylidene]-N-pentylcyclohexan-1-amine;ethane;ethene;hydrate
PubChem CID142978541
Molecular FormulaC19H39NO
Molecular Weight297.53 g/mol
Exact Mass297.30
IUPAC Name(3Z)-3-[(Z)-but-2-enylidene]-N-pentylcyclohexan-1-amine;ethane;ethene;hydrate
SMILESC/C=C\C=C1\CCCC(NCCCCC)C1.C=C.CC.O
InChIInChI=1S/C15H27N.C2H6.C2H4.H2O/c1-3-5-7-12-16-15-11-8-10-14(13-15)9-6-4-2;2*1-2;/h4,6,9,15-16H,3,5,7-8,10-13H2,1-2H3;1-2H3;1-2H2;1H2/b6-4-,14-9-;;;
InChIKeyNQLZQTQIZVRQGP-HICCKAEVSA-N
XLogP5.22
TPSA43.53 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.53
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

2,6-Diallyl-4-vinyl-1,2,3,6-tetrahydro-pyridine
CID 3143282
N-((2E)-3,7-Dimethyl-2,6-octadien-1-yl)cyclohexanamine
CID 10537737
N-[(3Z,5E)-8,8,8-trifluoro-3-[(Z)-prop-1-enyl]octa-3,5-dienyl]cyclohexanamine
CID 126728484
(5E,11Z,13E)-N-ethyl-13-fluoro-10-methylidene-6-[(Z)-prop-1-enyl]pentadeca-5,11,13-trien-7-amine
CID 170342543
(3Z)-N-propan-2-yl-3-prop-2-enylidenecyclohexen-1-amine
CID 134948808
N-(2-cyclopenta-1,3-dien-1-ylethyl)propan-2-amine
CID 13953202
9-Methyl-1,2,3,4,4a,5,10,10a-octahydroacridine
CID 17979886
2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine
CID 50940470
(6S)-2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine
CID 50940473
3-(2,2-dimethylpropylidene)-N-[3-(2,2-dimethylpropylidene)cyclohexyl]cyclohexan-1-amine
CID 54052994
N-(3,7-dimethylocta-2,6-dienyl)cyclohexanamine
CID 54066166
N-tert-butyl-1-cyclohexa-1,3-dien-1-ylbutan-2-amine
CID 58109916

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(Z)-but-2-enylidene]-N-pentylcyclohexan-1-amine;ethane;ethene;hydrate?
The IUPAC name of (3Z)-3-[(Z)-but-2-enylidene]-N-pentylcyclohexan-1-amine;ethane;ethene;hydrate (CID 142978541) is (3Z)-3-[(Z)-but-2-enylidene]-N-pentylcyclohexan-1-amine;ethane;ethene;hydrate.
What is the SMILES notation for (3Z)-3-[(Z)-but-2-enylidene]-N-pentylcyclohexan-1-amine;ethane;ethene;hydrate?
The canonical SMILES for (3Z)-3-[(Z)-but-2-enylidene]-N-pentylcyclohexan-1-amine;ethane;ethene;hydrate is C/C=C\C=C1\CCCC(NCCCCC)C1.C=C.CC.O.
What is the InChIKey of (3Z)-3-[(Z)-but-2-enylidene]-N-pentylcyclohexan-1-amine;ethane;ethene;hydrate?
The InChIKey is NQLZQTQIZVRQGP-HICCKAEVSA-N. The full InChI is InChI=1S/C15H27N.C2H6.C2H4.H2O/c1-3-5-7-12-16-15-11-8-10-14(13-15)9-6-4-2;2*1-2;/h4,6,9,15-16H,3,5,7-8,10-13H2,1-2H3;1-2H3;1-2H2;1H2/b6-4-,14-9-;;;.
What are the key properties of (3Z)-3-[(Z)-but-2-enylidene]-N-pentylcyclohexan-1-amine;ethane;ethene;hydrate?
(3Z)-3-[(Z)-but-2-enylidene]-N-pentylcyclohexan-1-amine;ethane;ethene;hydrate has a molecular weight of 297.53 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(Z)-but-2-enylidene]-N-pentylcyclohexan-1-amine;ethane;ethene;hydrate is sourced from PubChem (CID 142978541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).