2-N-[(4-ethanimidoylcyclohexa-1,3-dien-1-yl)methyl]-6-methylhepta-1,6-diene-2,3-diamine

C17H27N3 — CID 144648298

IUPAC2-N-[(4-ethanimidoylcyclohexa-1,3-dien-1-yl)methyl]-6-methylhepta-1,6-diene-2,3-diamine
SMILES[H]/N=C(\C)C1=CC=C(CNC(=C)C(N)CCC(=C)C)CC1
InChIInChI=1S/C17H27N3/c1-12(2)5-10-17(19)14(4)20-11-15-6-8-16(9-7-15)13(3)18/h6,8,17-18,20H,1,4-5,7,9-11,19H2,2-3H3/b18-13+
InChIKeyLULJTTPZSHKBCL-QGOAFFKASA-N
MW273.42 g/mol
LogP3.46
Rot. Bonds8

About 2-N-[(4-ethanimidoylcyclohexa-1,3-dien-1-yl)methyl]-6-methylhepta-1,6-diene-2,3-diamine

2-N-[(4-ethanimidoylcyclohexa-1,3-dien-1-yl)methyl]-6-methylhepta-1,6-diene-2,3-diamine (PubChem CID 144648298) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-N-[(4-ethanimidoylcyclohexa-1,3-dien-1-yl)methyl]-6-methylhepta-1,6-diene-2,3-diamine.

Molecular Properties

Compound Name2-N-[(4-ethanimidoylcyclohexa-1,3-dien-1-yl)methyl]-6-methylhepta-1,6-diene-2,3-diamine
PubChem CID144648298
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name2-N-[(4-ethanimidoylcyclohexa-1,3-dien-1-yl)methyl]-6-methylhepta-1,6-diene-2,3-diamine
SMILES[H]/N=C(\C)C1=CC=C(CNC(=C)C(N)CCC(=C)C)CC1
InChIInChI=1S/C17H27N3/c1-12(2)5-10-17(19)14(4)20-11-15-6-8-16(9-7-15)13(3)18/h6,8,17-18,20H,1,4-5,7,9-11,19H2,2-3H3/b18-13+
InChIKeyLULJTTPZSHKBCL-QGOAFFKASA-N
XLogP3.46
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-(4-Methylcyclohexa-1,3-dien-1-yl)-1,8a-dihydroquinoxaline
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O-[(Z)-[3-(hexylamino)-2-methylidenecyclohex-3-en-1-ylidene]amino]hydroxylamine
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N-[1-(4-ethyl-6,7-dihydroquinolin-2-yl)ethyl]cyclopropanamine
CID 90065150
N'-[4-[(6-cyclohexa-1,5-dien-1-ylimino-4-imino-3-methylcyclohex-2-en-1-ylidene)amino]-6-methylcyclohexa-2,4-dien-1-yl]hexane-1,6-diamine
CID 123314455
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(5Z)-2-N-tert-butyl-5-(6-methylcyclohexa-1,5-dien-1-yl)hepta-1,5-diene-2,3-diamine
CID 129060455
(3Z,5E)-2-N-[(3Z)-3-butan-2-ylidene-4-methyliminocyclohexa-1,5-dien-1-yl]-6-N-(2,5-dimethylheptan-3-yl)-3-ethenyl-5-methylhepta-1,3,5-triene-2,6-diamine
CID 134187705
1-(4-methylidene-2,3,5,6-tetrahydro-1H-quinolin-8-yl)ethanimine
CID 134364137
3-N-(1-cyclohexa-1,5-dien-1-ylpropyl)-2-N-octan-3-ylbuta-1,3-diene-2,3-diamine
CID 134391114
1-[6-amino-3-[4-(ethylaminomethyl)cyclohexa-1,3-dien-1-yl]-1-methyl-2H-pyrazin-5-yl]-N,N'-dimethylmethanediamine
CID 135270065

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-ethanimidoylcyclohexa-1,3-dien-1-yl)methyl]-6-methylhepta-1,6-diene-2,3-diamine?
The IUPAC name of 2-N-[(4-ethanimidoylcyclohexa-1,3-dien-1-yl)methyl]-6-methylhepta-1,6-diene-2,3-diamine (CID 144648298) is 2-N-[(4-ethanimidoylcyclohexa-1,3-dien-1-yl)methyl]-6-methylhepta-1,6-diene-2,3-diamine.
What is the SMILES notation for 2-N-[(4-ethanimidoylcyclohexa-1,3-dien-1-yl)methyl]-6-methylhepta-1,6-diene-2,3-diamine?
The canonical SMILES for 2-N-[(4-ethanimidoylcyclohexa-1,3-dien-1-yl)methyl]-6-methylhepta-1,6-diene-2,3-diamine is [H]/N=C(\C)C1=CC=C(CNC(=C)C(N)CCC(=C)C)CC1.
What is the InChIKey of 2-N-[(4-ethanimidoylcyclohexa-1,3-dien-1-yl)methyl]-6-methylhepta-1,6-diene-2,3-diamine?
The InChIKey is LULJTTPZSHKBCL-QGOAFFKASA-N. The full InChI is InChI=1S/C17H27N3/c1-12(2)5-10-17(19)14(4)20-11-15-6-8-16(9-7-15)13(3)18/h6,8,17-18,20H,1,4-5,7,9-11,19H2,2-3H3/b18-13+.
What are the key properties of 2-N-[(4-ethanimidoylcyclohexa-1,3-dien-1-yl)methyl]-6-methylhepta-1,6-diene-2,3-diamine?
2-N-[(4-ethanimidoylcyclohexa-1,3-dien-1-yl)methyl]-6-methylhepta-1,6-diene-2,3-diamine has a molecular weight of 273.42 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-ethanimidoylcyclohexa-1,3-dien-1-yl)methyl]-6-methylhepta-1,6-diene-2,3-diamine is sourced from PubChem (CID 144648298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).