N,N-diethyl-4-[[(2Z)-2-ethylidene-4,4-dimethylpentyl]iminomethyl]cyclohexa-1,3-dien-1-amine

C20H34N2 — CID 163488920

IUPACN,N-diethyl-4-[[(2Z)-2-ethylidene-4,4-dimethylpentyl]iminomethyl]cyclohexa-1,3-dien-1-amine
SMILESC/C=C(\C/N=C/C1=CC=C(N(CC)CC)CC1)CC(C)(C)C
InChIInChI=1S/C20H34N2/c1-7-17(14-20(4,5)6)15-21-16-18-10-12-19(13-11-18)22(8-2)9-3/h7,10,12,16H,8-9,11,13-15H2,1-6H3/b17-7-,21-16+
InChIKeyCKXRWALJKRYHNW-OQDVRWDESA-N
MW302.51 g/mol
LogP5.39
Rot. Bonds7

About N,N-diethyl-4-[[(2Z)-2-ethylidene-4,4-dimethylpentyl]iminomethyl]cyclohexa-1,3-dien-1-amine

N,N-diethyl-4-[[(2Z)-2-ethylidene-4,4-dimethylpentyl]iminomethyl]cyclohexa-1,3-dien-1-amine (PubChem CID 163488920) has the molecular formula C20H34N2 and a molecular weight of 302.51 g/mol. Its IUPAC name is N,N-diethyl-4-[[(2Z)-2-ethylidene-4,4-dimethylpentyl]iminomethyl]cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound NameN,N-diethyl-4-[[(2Z)-2-ethylidene-4,4-dimethylpentyl]iminomethyl]cyclohexa-1,3-dien-1-amine
PubChem CID163488920
Molecular FormulaC20H34N2
Molecular Weight302.51 g/mol
Exact Mass302.27
IUPAC NameN,N-diethyl-4-[[(2Z)-2-ethylidene-4,4-dimethylpentyl]iminomethyl]cyclohexa-1,3-dien-1-amine
SMILESC/C=C(\C/N=C/C1=CC=C(N(CC)CC)CC1)CC(C)(C)C
InChIInChI=1S/C20H34N2/c1-7-17(14-20(4,5)6)15-21-16-18-10-12-19(13-11-18)22(8-2)9-3/h7,10,12,16H,8-9,11,13-15H2,1-6H3/b17-7-,21-16+
InChIKeyCKXRWALJKRYHNW-OQDVRWDESA-N
XLogP5.39
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.51
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,N-diethyl-4-[[(2Z)-2-ethylidene-4,4-dimethylpentyl]iminomethyl]cyclohexa-1,3-dien-1-amine with MolForge

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Related Compounds

[3-[[(3-Ethyl-4,5-dimethylhex-1-en-2-yl)-methylazaniumylidene]methyl]-4,5-dimethylhepta-1,3-dien-2-yl]-dimethyl-propylazanium
CID 90941773
N-methyl-N-(2,4,4-trimethylhexan-2-yl)-2-azabicyclo[6.5.0]trideca-1(13),2,6,8,10-pentaen-7-amine
CID 91603119
(2Z,4Z)-N,6-dimethyl-N-[(Z)-4-methylideneoct-2-en-2-yl]-3-(methyliminomethyl)hepta-2,4-dien-4-amine
CID 129066207
(3E,5E,7E,12Z)-N,6-diethyl-N,13-dimethyl-14-methyliminotetradeca-3,5,7,12-tetraen-3-amine
CID 134288045
(2Z,4E)-N-methyl-4-[(Z)-(2-methyl-5-methylidene-4-pyridinylidene)methyl]-N-prop-1-en-2-ylhexa-2,4-dien-3-amine
CID 142584174
(2E)-N,N-dimethyl-2-[3-(prop-1-en-2-yliminomethyl)buta-1,3-dien-2-yl]penta-2,4-dien-1-amine
CID 143030224
(5Z,6E)-3,3-dimethyl-6-[(Z)-pent-2-enylidene]-5-propylidene-4H-pyridine
CID 144387326
N,N-dimethyl-2-(5-methyl-4H-indol-3-yl)ethanamine
CID 163386256
ethane;1-(6-ethenyl-1-methyl-3,4-dihydro-2H-pyridin-5-yl)-N-methylmethanimine
CID 168170322
1-(6-ethenyl-1-methyl-3,4-dihydro-2H-pyridin-5-yl)-N-methylmethanimine
CID 168170323
N-methyl-1-[1-propan-2-yl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-pyridin-5-yl]methanimine
CID 169649334
N-[(E)-4-[(2E)-4-methylpenta-2,4-dien-2-yl]iminobut-2-en-2-yl]-N-propylpentan-1-amine
CID 169893859

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[(2Z)-2-ethylidene-4,4-dimethylpentyl]iminomethyl]cyclohexa-1,3-dien-1-amine?
The IUPAC name of N,N-diethyl-4-[[(2Z)-2-ethylidene-4,4-dimethylpentyl]iminomethyl]cyclohexa-1,3-dien-1-amine (CID 163488920) is N,N-diethyl-4-[[(2Z)-2-ethylidene-4,4-dimethylpentyl]iminomethyl]cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for N,N-diethyl-4-[[(2Z)-2-ethylidene-4,4-dimethylpentyl]iminomethyl]cyclohexa-1,3-dien-1-amine?
The canonical SMILES for N,N-diethyl-4-[[(2Z)-2-ethylidene-4,4-dimethylpentyl]iminomethyl]cyclohexa-1,3-dien-1-amine is C/C=C(\C/N=C/C1=CC=C(N(CC)CC)CC1)CC(C)(C)C.
What is the InChIKey of N,N-diethyl-4-[[(2Z)-2-ethylidene-4,4-dimethylpentyl]iminomethyl]cyclohexa-1,3-dien-1-amine?
The InChIKey is CKXRWALJKRYHNW-OQDVRWDESA-N. The full InChI is InChI=1S/C20H34N2/c1-7-17(14-20(4,5)6)15-21-16-18-10-12-19(13-11-18)22(8-2)9-3/h7,10,12,16H,8-9,11,13-15H2,1-6H3/b17-7-,21-16+.
What are the key properties of N,N-diethyl-4-[[(2Z)-2-ethylidene-4,4-dimethylpentyl]iminomethyl]cyclohexa-1,3-dien-1-amine?
N,N-diethyl-4-[[(2Z)-2-ethylidene-4,4-dimethylpentyl]iminomethyl]cyclohexa-1,3-dien-1-amine has a molecular weight of 302.51 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[(2Z)-2-ethylidene-4,4-dimethylpentyl]iminomethyl]cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 163488920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).