N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine

C25H45N3 — CID 143424488

IUPACN'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine
SMILESC=C(/C=C/C1C=CC(N(CCC(C)CC(C)(C)C)CNC(C)C)=C(C)C1)NC
InChIInChI=1S/C25H45N3/c1-19(2)27-18-28(15-14-20(3)17-25(6,7)8)24-13-12-23(16-21(24)4)11-10-22(5)26-9/h10-13,19-20,23,26-27H,5,14-18H2,1-4,6-9H3/b11-10+
InChIKeyFRZAAKQSWPUKRN-ZHACJKMWSA-N
MW387.66 g/mol
LogP5.85
Rot. Bonds11

About N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine

N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine (PubChem CID 143424488) has the molecular formula C25H45N3 and a molecular weight of 387.66 g/mol. Its IUPAC name is N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine.

Molecular Properties

Compound NameN'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine
PubChem CID143424488
Molecular FormulaC25H45N3
Molecular Weight387.66 g/mol
Exact Mass387.36
IUPAC NameN'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine
SMILESC=C(/C=C/C1C=CC(N(CCC(C)CC(C)(C)C)CNC(C)C)=C(C)C1)NC
InChIInChI=1S/C25H45N3/c1-19(2)27-18-28(15-14-20(3)17-25(6,7)8)24-13-12-23(16-21(24)4)11-10-22(5)26-9/h10-13,19-20,23,26-27H,5,14-18H2,1-4,6-9H3/b11-10+
InChIKeyFRZAAKQSWPUKRN-ZHACJKMWSA-N
XLogP5.85
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.66
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine with MolForge

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Related Compounds

N-[1-[5-[(1E)-2-fluorobuta-1,3-dienyl]-1,2,6-trimethyl-3,4-dihydro-2H-pyridin-3-yl]ethenyl]-2-methylpentan-3-amine
CID 166894940
2-N-[1-[2-(2-ethylpentyl)-6-[(3E,5E)-5-fluoro-10-methylundeca-1,3,5-trien-3-yl]-1,2-dihydropyridin-3-yl]ethenyl]-2-N,1-dimethyl-2H-pyridine-2,6-diamine
CID 169947021
[3-(2-Ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]methanediamine
CID 68234493
4-hexan-2-yl-N-methyl-1,2,6,7-tetrahydroquinolin-2-amine
CID 70942676
[3-[Bis(2-ethylhexyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]methanediamine
CID 71188546
2-Cyclohexa-2,4-dien-1-yl-4-[6-(cyclohexa-1,5-dien-1-ylamino)-1-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-amine
CID 71235637
7,9-Diazatetracyclo[12.4.0.01,6.07,11]octadeca-5,10,12,14,16-pentaen-16-amine
CID 88443827
N'-[2-cyclohexa-2,4-dien-1-yl-4-[6-(cyclohex-2-en-1-ylamino)-1-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-methylmethanediamine
CID 89395450
(3Z)-1-[2-(cyclohexen-1-yl)-1,2-dihydropyridin-6-yl]-6-methyl-N-(4-methylcyclohex-3-en-1-yl)-5,6,8,9,10,10a-hexahydro-2H-1-benzazocin-7-amine
CID 89531086
N'-[[5-(cyclohexa-2,4-dien-1-ylamino)-2,3,4b,5-tetrahydrocarbazol-9-yl]methyl]-1-cyclohex-2-en-1-yl-N,N'-dimethylmethanediamine
CID 89531160
N-[[(4R)-4-[[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]methyl]cyclohexen-1-yl]methyl]cyclohex-3-en-1-amine
CID 89569147
4-(4,4a,5,6-Tetrahydronaphthalen-1-yl)-2-cyclohexa-2,4-dien-1-yl-6-methyl-1,2,3,4-tetrahydropyrimidine
CID 89603850

Frequently Asked Questions

What is the IUPAC name of N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine?
The IUPAC name of N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine (CID 143424488) is N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine.
What is the SMILES notation for N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine?
The canonical SMILES for N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine is C=C(/C=C/C1C=CC(N(CCC(C)CC(C)(C)C)CNC(C)C)=C(C)C1)NC.
What is the InChIKey of N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine?
The InChIKey is FRZAAKQSWPUKRN-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H45N3/c1-19(2)27-18-28(15-14-20(3)17-25(6,7)8)24-13-12-23(16-21(24)4)11-10-22(5)26-9/h10-13,19-20,23,26-27H,5,14-18H2,1-4,6-9H3/b11-10+.
What are the key properties of N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine?
N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine has a molecular weight of 387.66 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine is sourced from PubChem (CID 143424488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).