5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine

C14H22N2 — CID 162682983

IUPAC5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine
SMILESC/C=N/C1=C([C@@H](C)CC)C=CC=C(NC)C1
InChIInChI=1S/C14H22N2/c1-5-11(3)13-9-7-8-12(15-4)10-14(13)16-6-2/h6-9,11,15H,5,10H2,1-4H3/b16-6+/t11-/m0/s1
InChIKeyRJFACBLVQQJOEQ-MTTUFYGSSA-N
MW218.34 g/mol
LogP3.44
Rot. Bonds4

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

5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine (PubChem CID 162682983) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine.

Molecular Properties

Compound Name5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine
PubChem CID162682983
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine
SMILESC/C=N/C1=C([C@@H](C)CC)C=CC=C(NC)C1
InChIInChI=1S/C14H22N2/c1-5-11(3)13-9-7-8-12(15-4)10-14(13)16-6-2/h6-9,11,15H,5,10H2,1-4H3/b16-6+/t11-/m0/s1
InChIKeyRJFACBLVQQJOEQ-MTTUFYGSSA-N
XLogP3.44
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(ethylideneamino)-N,7-dimethyl-4-methylidenecyclohept-2-en-1-amine
CID 89503466
ethane;N-[(1Z)-1-piperidin-4-ylbuta-1,3-dienyl]ethanimine
CID 144011738
[5-[(Z)-but-1-enyl]-6-methyl-3,4-dihydropyridin-4-yl]methanamine
CID 144615014
N-[[4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-2,4-dien-1-yl]methyl]ethenamine
CID 146358316
N-methyl-3-[(Z)-3-methyliminoprop-1-enyl]cyclohexa-1,3-dien-1-amine
CID 156424167
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
(4S)-4-[(E)-but-2-en-2-yl]-N-methyl-4,5-dihydro-3H-azepin-6-amine
CID 163592619
ethanimine;2-methylidene-4-propan-2-yl-1H-pyridine
CID 168257413
(E)-N-ethenyl-5-methyl-4-methylidene-3-(prop-2-enylideneamino)hex-2-en-2-amine
CID 170038183
(4E,6Z)-N,7-dimethyl-6-[(methylideneamino)methylidene]octa-1,4-dien-4-amine
CID 170971963
N-[(1Z)-1-pyrrolidin-3-ylbuta-1,3-dienyl]ethanimine
CID 171627138
(1E,3Z)-1-(ethylideneamino)-1-N-methyl-2-(3-methylbutan-2-yl)hexa-1,3,5-triene-1,5-diamine
CID 173665885

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine?
The IUPAC name of 5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine (CID 162682983) is 5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine.
What is the SMILES notation for 5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine?
The canonical SMILES for 5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine is C/C=N/C1=C([C@@H](C)CC)C=CC=C(NC)C1.
What is the InChIKey of 5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine?
The InChIKey is RJFACBLVQQJOEQ-MTTUFYGSSA-N. The full InChI is InChI=1S/C14H22N2/c1-5-11(3)13-9-7-8-12(15-4)10-14(13)16-6-2/h6-9,11,15H,5,10H2,1-4H3/b16-6+/t11-/m0/s1.
What are the key properties of 5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine?
5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine has a molecular weight of 218.34 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 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 is sourced from PubChem (CID 162682983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).