(4Z)-4-[[(1R)-4-[[butyl(ethyl)amino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene]hex-5-en-2-amine

C21H36N2 — CID 135158350

IUPAC(4Z)-4-[[(1R)-4-[[butyl(ethyl)amino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene]hex-5-en-2-amine
SMILESC=C/C(=C\[C@H]1CC=C(CN(CC)CCCC)C=C1C)CC(C)N
InChIInChI=1S/C21H36N2/c1-6-9-12-23(8-3)16-20-10-11-21(17(4)13-20)15-19(7-2)14-18(5)22/h7,10,13,15,18,21H,2,6,8-9,11-12,14,16,22H2,1,3-5H3/b19-15+/t18?,21-/m1/s1
InChIKeyHQPZBPHBWZKCQN-SSIVVVRCSA-N
MW316.53 g/mol
LogP4.85
Rot. Bonds10

About (4Z)-4-[[(1R)-4-[[butyl(ethyl)amino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene]hex-5-en-2-amine

(4Z)-4-[[(1R)-4-[[butyl(ethyl)amino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene]hex-5-en-2-amine (PubChem CID 135158350) has the molecular formula C21H36N2 and a molecular weight of 316.53 g/mol. Its IUPAC name is (4Z)-4-[[(1R)-4-[[butyl(ethyl)amino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene]hex-5-en-2-amine.

Molecular Properties

Compound Name(4Z)-4-[[(1R)-4-[[butyl(ethyl)amino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene]hex-5-en-2-amine
PubChem CID135158350
Molecular FormulaC21H36N2
Molecular Weight316.53 g/mol
Exact Mass316.29
IUPAC Name(4Z)-4-[[(1R)-4-[[butyl(ethyl)amino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene]hex-5-en-2-amine
SMILESC=C/C(=C\[C@H]1CC=C(CN(CC)CCCC)C=C1C)CC(C)N
InChIInChI=1S/C21H36N2/c1-6-9-12-23(8-3)16-20-10-11-21(17(4)13-20)15-19(7-2)14-18(5)22/h7,10,13,15,18,21H,2,6,8-9,11-12,14,16,22H2,1,3-5H3/b19-15+/t18?,21-/m1/s1
InChIKeyHQPZBPHBWZKCQN-SSIVVVRCSA-N
XLogP4.85
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.53
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[(1R)-4-[[butyl(ethyl)amino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene]hex-5-en-2-amine?
The IUPAC name of (4Z)-4-[[(1R)-4-[[butyl(ethyl)amino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene]hex-5-en-2-amine (CID 135158350) is (4Z)-4-[[(1R)-4-[[butyl(ethyl)amino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene]hex-5-en-2-amine.
What is the SMILES notation for (4Z)-4-[[(1R)-4-[[butyl(ethyl)amino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene]hex-5-en-2-amine?
The canonical SMILES for (4Z)-4-[[(1R)-4-[[butyl(ethyl)amino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene]hex-5-en-2-amine is C=C/C(=C\[C@H]1CC=C(CN(CC)CCCC)C=C1C)CC(C)N.
What is the InChIKey of (4Z)-4-[[(1R)-4-[[butyl(ethyl)amino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene]hex-5-en-2-amine?
The InChIKey is HQPZBPHBWZKCQN-SSIVVVRCSA-N. The full InChI is InChI=1S/C21H36N2/c1-6-9-12-23(8-3)16-20-10-11-21(17(4)13-20)15-19(7-2)14-18(5)22/h7,10,13,15,18,21H,2,6,8-9,11-12,14,16,22H2,1,3-5H3/b19-15+/t18?,21-/m1/s1.
What are the key properties of (4Z)-4-[[(1R)-4-[[butyl(ethyl)amino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene]hex-5-en-2-amine?
(4Z)-4-[[(1R)-4-[[butyl(ethyl)amino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene]hex-5-en-2-amine has a molecular weight of 316.53 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[(1R)-4-[[butyl(ethyl)amino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene]hex-5-en-2-amine is sourced from PubChem (CID 135158350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).