(3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylocta-1,3-dien-2-amine

C21H36IN — CID 126639392

IUPAC(3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylocta-1,3-dien-2-amine
SMILESC=C(N)C(=C(/C)CCCC)/C(C)=C(\I)CC1CCC(C)(C)CC1
InChIInChI=1S/C21H36IN/c1-7-8-9-15(2)20(17(4)23)16(3)19(22)14-18-10-12-21(5,6)13-11-18/h18H,4,7-14,23H2,1-3,5-6H3/b19-16-,20-15-
InChIKeyTZAYAZUVXXLIGC-YEXRCUMVSA-N
MW429.43 g/mol
LogP7.28
Rot. Bonds7

About (3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylocta-1,3-dien-2-amine

(3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylocta-1,3-dien-2-amine (PubChem CID 126639392) has the molecular formula C21H36IN and a molecular weight of 429.43 g/mol. Its IUPAC name is (3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylocta-1,3-dien-2-amine.

Molecular Properties

Compound Name(3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylocta-1,3-dien-2-amine
PubChem CID126639392
Molecular FormulaC21H36IN
Molecular Weight429.43 g/mol
Exact Mass429.19
IUPAC Name(3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylocta-1,3-dien-2-amine
SMILESC=C(N)C(=C(/C)CCCC)/C(C)=C(\I)CC1CCC(C)(C)CC1
InChIInChI=1S/C21H36IN/c1-7-8-9-15(2)20(17(4)23)16(3)19(22)14-18-10-12-21(5,6)13-11-18/h18H,4,7-14,23H2,1-3,5-6H3/b19-16-,20-15-
InChIKeyTZAYAZUVXXLIGC-YEXRCUMVSA-N
XLogP7.28
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.43
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylocta-1,3-dien-2-amine with MolForge

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Launch Full Analysis

Related Compounds

(3Z)-4-methyl-3-[(E)-3-methyl-4-(4-methylcyclohexyl)but-2-en-2-yl]octa-1,3-dien-2-amine
CID 126639404
(3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(4-methylidenecyclohexyl)pent-2-en-2-yl]octa-1,3-dien-2-amine
CID 126639405
(3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(1,4,4-trimethylcyclohexyl)pent-2-en-2-yl]hepta-1,3-dien-2-amine
CID 126639408
(3Z)-3-[(E,4R)-4-(4,4-dimethylcyclohexyl)-3-methylpent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine
CID 126639409
(3Z)-3-[(Z,4R)-3-iodo-4-(4-methylcyclohexyl)pent-2-en-2-yl]-4-methylocta-1,3-dien-2-amine
CID 126639501
(3Z)-4-methyl-3-[(E)-3-methyl-4-(4-methylcyclohexyl)pent-2-en-2-yl]hepta-1,3-dien-2-amine
CID 126639505
(3Z)-3-[(E)-4-(4,4-dimethylcyclohexyl)-3-methylbut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine
CID 126639651
(3Z)-3-[(Z,4R)-3-iodo-4-(4-methylcyclohexyl)pent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine
CID 126639715
(2Z,4Z)-4-(1-aminoethenyl)-1-(4,4-dimethylcyclohexyl)-3,5-dimethylocta-2,4-diene-2-thiol
CID 126639724
(3Z)-3-[(Z)-3-iodo-4-(4-methylcyclohexyl)pent-2-en-2-yl]-4-methylocta-1,3-dien-2-amine
CID 126639725
(3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine
CID 126639809
(3Z)-3-[(Z,4R)-4-(4,4-dimethylcyclohexyl)-3-iodopent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine
CID 126639812

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylocta-1,3-dien-2-amine?
The IUPAC name of (3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylocta-1,3-dien-2-amine (CID 126639392) is (3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylocta-1,3-dien-2-amine.
What is the SMILES notation for (3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylocta-1,3-dien-2-amine?
The canonical SMILES for (3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylocta-1,3-dien-2-amine is C=C(N)C(=C(/C)CCCC)/C(C)=C(\I)CC1CCC(C)(C)CC1.
What is the InChIKey of (3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylocta-1,3-dien-2-amine?
The InChIKey is TZAYAZUVXXLIGC-YEXRCUMVSA-N. The full InChI is InChI=1S/C21H36IN/c1-7-8-9-15(2)20(17(4)23)16(3)19(22)14-18-10-12-21(5,6)13-11-18/h18H,4,7-14,23H2,1-3,5-6H3/b19-16-,20-15-.
What are the key properties of (3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylocta-1,3-dien-2-amine?
(3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylocta-1,3-dien-2-amine has a molecular weight of 429.43 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylocta-1,3-dien-2-amine is sourced from PubChem (CID 126639392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).