1-N-[[4-(butyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutane-1,3-diamine

C17H31N3 — CID 145463012

IUPAC1-N-[[4-(butyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutane-1,3-diamine
SMILESCCCC/N=C/C1=CCC(CNCCC(C)(C)N)C=C1
InChIInChI=1S/C17H31N3/c1-4-5-11-19-13-15-6-8-16(9-7-15)14-20-12-10-17(2,3)18/h6-8,13,16,20H,4-5,9-12,14,18H2,1-3H3/b19-13+
InChIKeyLSYHHHOTEFOCGV-CPNJWEJPSA-N
MW277.46 g/mol
LogP3.08
Rot. Bonds9

About 1-N-[[4-(butyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutane-1,3-diamine

1-N-[[4-(butyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutane-1,3-diamine (PubChem CID 145463012) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is 1-N-[[4-(butyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N-[[4-(butyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutane-1,3-diamine
PubChem CID145463012
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC Name1-N-[[4-(butyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutane-1,3-diamine
SMILESCCCC/N=C/C1=CCC(CNCCC(C)(C)N)C=C1
InChIInChI=1S/C17H31N3/c1-4-5-11-19-13-15-6-8-16(9-7-15)14-20-12-10-17(2,3)18/h6-8,13,16,20H,4-5,9-12,14,18H2,1-3H3/b19-13+
InChIKeyLSYHHHOTEFOCGV-CPNJWEJPSA-N
XLogP3.08
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7,7-Dimethyl-1,2,3,4-tetrahydropyrido[4,3-c]azepine
CID 89334721
N-[2-(2,3-dihydropyridin-5-yl)ethyl]-4-methylcyclohexa-1,5-dien-1-amine
CID 89503221
(2-Amino-6-methanimidoyl-11-methyldodeca-5,7-dien-4-yl)-methyl-methylideneazanium
CID 123397986
N',N'-dimethyl-N-[[4-(methyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]ethane-1,2-diamine
CID 135270501
2-(2,3-dihydropyridin-4-yl)-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]ethanamine
CID 142068101
4,4-Dimethyl-3,10-diazabicyclo[5.5.0]dodeca-1(7),2,5-triene
CID 143533150
(Z)-N-ethyl-2-methylidene-4-(methyliminomethyl)-3-[(Z)-prop-1-enyl]hex-3-en-1-amine
CID 145468181
(3Z,5Z)-7-[[(2E)-2,5-dimethylhepta-2,6-dienylidene]amino]-N-ethylhepta-1,3,5-trien-2-amine
CID 146359455
(Z)-N-methyl-3-[7-methyl-7-propan-2-yl-4-[(E)-prop-1-enyl]azepin-3-yl]prop-2-en-1-amine
CID 153398362
(2R,3E,5Z)-2-ethyl-5-methanimidoyl-N-methylhepta-3,5-dien-1-amine
CID 166689436
1-(5-ethenyl-2-methyl-1,2,3,6-tetrahydropyridin-4-yl)-N-methylmethanimine
CID 170055350
(6E)-2-N,4-N,3-trimethyl-5-(methyliminomethyl)nona-4,6-diene-2,4-diamine
CID 174024920

Frequently Asked Questions

What is the IUPAC name of 1-N-[[4-(butyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutane-1,3-diamine?
The IUPAC name of 1-N-[[4-(butyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutane-1,3-diamine (CID 145463012) is 1-N-[[4-(butyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutane-1,3-diamine.
What is the SMILES notation for 1-N-[[4-(butyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutane-1,3-diamine?
The canonical SMILES for 1-N-[[4-(butyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutane-1,3-diamine is CCCC/N=C/C1=CCC(CNCCC(C)(C)N)C=C1.
What is the InChIKey of 1-N-[[4-(butyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutane-1,3-diamine?
The InChIKey is LSYHHHOTEFOCGV-CPNJWEJPSA-N. The full InChI is InChI=1S/C17H31N3/c1-4-5-11-19-13-15-6-8-16(9-7-15)14-20-12-10-17(2,3)18/h6-8,13,16,20H,4-5,9-12,14,18H2,1-3H3/b19-13+.
What are the key properties of 1-N-[[4-(butyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutane-1,3-diamine?
1-N-[[4-(butyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutane-1,3-diamine has a molecular weight of 277.46 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[4-(butyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutane-1,3-diamine is sourced from PubChem (CID 145463012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).