5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine;(3Z,5Z)-N,N,5-trimethyl-2-methylidenehepta-3,5-dien-1-amine

C25H41N3 — CID 162682981

IUPAC5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine;(3Z,5Z)-N,N,5-trimethyl-2-methylidenehepta-3,5-dien-1-amine
SMILESC/C=N/C1=C([C@@H](C)CC)C=CC=C(NC)C1.C=C(/C=C\C(C)=C/C)CN(C)C
InChIInChI=1S/C14H22N2.C11H19N/c1-5-11(3)13-9-7-8-12(15-4)10-14(13)16-6-2;1-6-10(2)7-8-11(3)9-12(4)5/h6-9,11,15H,5,10H2,1-4H3;6-8H,3,9H2,1-2,4-5H3/b16-6+;8-7-,10-6-/t11-;/m0./s1
InChIKeyBQRVMOWMAPNBQR-SQQDLRNXSA-N
MW383.62 g/mol
LogP6.07
Rot. Bonds8

About 5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine;(3Z,5Z)-N,N,5-trimethyl-2-methylidenehepta-3,5-dien-1-amine

5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine;(3Z,5Z)-N,N,5-trimethyl-2-methylidenehepta-3,5-dien-1-amine (PubChem CID 162682981) has the molecular formula C25H41N3 and a molecular weight of 383.62 g/mol. Its IUPAC name is 5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine;(3Z,5Z)-N,N,5-trimethyl-2-methylidenehepta-3,5-dien-1-amine.

Molecular Properties

Compound Name5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine;(3Z,5Z)-N,N,5-trimethyl-2-methylidenehepta-3,5-dien-1-amine
PubChem CID162682981
Molecular FormulaC25H41N3
Molecular Weight383.62 g/mol
Exact Mass383.33
IUPAC Name5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine;(3Z,5Z)-N,N,5-trimethyl-2-methylidenehepta-3,5-dien-1-amine
SMILESC/C=N/C1=C([C@@H](C)CC)C=CC=C(NC)C1.C=C(/C=C\C(C)=C/C)CN(C)C
InChIInChI=1S/C14H22N2.C11H19N/c1-5-11(3)13-9-7-8-12(15-4)10-14(13)16-6-2;1-6-10(2)7-8-11(3)9-12(4)5/h6-9,11,15H,5,10H2,1-4H3;6-8H,3,9H2,1-2,4-5H3/b16-6+;8-7-,10-6-/t11-;/m0./s1
InChIKeyBQRVMOWMAPNBQR-SQQDLRNXSA-N
XLogP6.07
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine
CID 143343651
(4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine;(3E,5E)-2,3,6-trimethylocta-1,3,5-triene
CID 143343650
N-chloroprop-1-en-2-amine;N,N-dimethylmethanamine;6-[2-[[(5Z)-6-(ethylideneamino)-3-methylidenehepta-1,5-dien-2-yl]amino]ethyl]-N,N-dimethyl-2-prop-2-enylcyclohepta-1,4,6-trien-1-amine
CID 143347107
(1Z,3Z,6Z)-5-[(E)-1-[2-(butylamino)prop-2-enylideneamino]but-1-en-2-yl]-1-N,2-N,2-N-trimethylocta-1,3,6-triene-1,2-diamine
CID 173871046
(4Z,6E,9Z,10E)-3,6-diethyl-9-ethylidene-4-[3-(1,2,3,6-tetrahydropyridin-5-yl)but-3-enylideneamino]dodeca-4,6,10-trien-1-amine;ethane;methanamine
CID 176931789
6-[2-[[(5Z)-6-(ethylideneamino)-3-methylidenehepta-1,5-dien-2-yl]amino]ethyl]-N,N-dimethyl-2-prop-2-enylcyclohepta-1,4,6-trien-1-amine
CID 143347109
5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine
CID 162682983
(2E,4E,6E)-2-ethenyl-7-(ethylideneamino)-N,6-dimethyl-5-propan-2-ylocta-2,4,6-trien-1-amine
CID 171083671
(4Z,6E,9Z,10E)-3,6-diethyl-9-ethylidene-4-[3-(1,2,3,6-tetrahydropyridin-5-yl)but-3-enylideneamino]dodeca-4,6,10-trien-1-amine
CID 176931790

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine;(3Z,5Z)-N,N,5-trimethyl-2-methylidenehepta-3,5-dien-1-amine?
The IUPAC name of 5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine;(3Z,5Z)-N,N,5-trimethyl-2-methylidenehepta-3,5-dien-1-amine (CID 162682981) is 5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine;(3Z,5Z)-N,N,5-trimethyl-2-methylidenehepta-3,5-dien-1-amine.
What is the SMILES notation for 5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine;(3Z,5Z)-N,N,5-trimethyl-2-methylidenehepta-3,5-dien-1-amine?
The canonical SMILES for 5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine;(3Z,5Z)-N,N,5-trimethyl-2-methylidenehepta-3,5-dien-1-amine is C/C=N/C1=C([C@@H](C)CC)C=CC=C(NC)C1.C=C(/C=C\C(C)=C/C)CN(C)C.
What is the InChIKey of 5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine;(3Z,5Z)-N,N,5-trimethyl-2-methylidenehepta-3,5-dien-1-amine?
The InChIKey is BQRVMOWMAPNBQR-SQQDLRNXSA-N. The full InChI is InChI=1S/C14H22N2.C11H19N/c1-5-11(3)13-9-7-8-12(15-4)10-14(13)16-6-2;1-6-10(2)7-8-11(3)9-12(4)5/h6-9,11,15H,5,10H2,1-4H3;6-8H,3,9H2,1-2,4-5H3/b16-6+;8-7-,10-6-/t11-;/m0./s1.
What are the key properties of 5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine;(3Z,5Z)-N,N,5-trimethyl-2-methylidenehepta-3,5-dien-1-amine?
5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine;(3Z,5Z)-N,N,5-trimethyl-2-methylidenehepta-3,5-dien-1-amine has a molecular weight of 383.62 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine;(3Z,5Z)-N,N,5-trimethyl-2-methylidenehepta-3,5-dien-1-amine is sourced from PubChem (CID 162682981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).