(E)-N-but-1-en-2-yl-5-(4-but-1-en-2-yl-5-methylidenecyclohexa-1,3-dien-1-yl)hex-1-en-1-amine

C21H31N — CID 135233215

IUPAC(E)-N-but-1-en-2-yl-5-(4-but-1-en-2-yl-5-methylidenecyclohexa-1,3-dien-1-yl)hex-1-en-1-amine
SMILESC=C(CC)N/C=C/CCC(C)C1=CC=C(C(=C)CC)C(=C)C1
InChIInChI=1S/C21H31N/c1-7-16(3)21-13-12-20(15-18(21)5)17(4)11-9-10-14-22-19(6)8-2/h10,12-14,17,22H,3,5-9,11,15H2,1-2,4H3/b14-10+
InChIKeyDDFFZEXRFIQDOM-GXDHUFHOSA-N
MW297.49 g/mol
LogP6.21
Rot. Bonds9

About (E)-N-but-1-en-2-yl-5-(4-but-1-en-2-yl-5-methylidenecyclohexa-1,3-dien-1-yl)hex-1-en-1-amine

(E)-N-but-1-en-2-yl-5-(4-but-1-en-2-yl-5-methylidenecyclohexa-1,3-dien-1-yl)hex-1-en-1-amine (PubChem CID 135233215) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is (E)-N-but-1-en-2-yl-5-(4-but-1-en-2-yl-5-methylidenecyclohexa-1,3-dien-1-yl)hex-1-en-1-amine.

Molecular Properties

Compound Name(E)-N-but-1-en-2-yl-5-(4-but-1-en-2-yl-5-methylidenecyclohexa-1,3-dien-1-yl)hex-1-en-1-amine
PubChem CID135233215
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC Name(E)-N-but-1-en-2-yl-5-(4-but-1-en-2-yl-5-methylidenecyclohexa-1,3-dien-1-yl)hex-1-en-1-amine
SMILESC=C(CC)N/C=C/CCC(C)C1=CC=C(C(=C)CC)C(=C)C1
InChIInChI=1S/C21H31N/c1-7-16(3)21-13-12-20(15-18(21)5)17(4)11-9-10-14-22-19(6)8-2/h10,12-14,17,22H,3,5-9,11,15H2,1-2,4H3/b14-10+
InChIKeyDDFFZEXRFIQDOM-GXDHUFHOSA-N
XLogP6.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-N-but-1-en-2-yl-5-(4-but-1-en-2-yl-5-methylidenecyclohexa-1,3-dien-1-yl)hex-1-en-1-amine?
The IUPAC name of (E)-N-but-1-en-2-yl-5-(4-but-1-en-2-yl-5-methylidenecyclohexa-1,3-dien-1-yl)hex-1-en-1-amine (CID 135233215) is (E)-N-but-1-en-2-yl-5-(4-but-1-en-2-yl-5-methylidenecyclohexa-1,3-dien-1-yl)hex-1-en-1-amine.
What is the SMILES notation for (E)-N-but-1-en-2-yl-5-(4-but-1-en-2-yl-5-methylidenecyclohexa-1,3-dien-1-yl)hex-1-en-1-amine?
The canonical SMILES for (E)-N-but-1-en-2-yl-5-(4-but-1-en-2-yl-5-methylidenecyclohexa-1,3-dien-1-yl)hex-1-en-1-amine is C=C(CC)N/C=C/CCC(C)C1=CC=C(C(=C)CC)C(=C)C1.
What is the InChIKey of (E)-N-but-1-en-2-yl-5-(4-but-1-en-2-yl-5-methylidenecyclohexa-1,3-dien-1-yl)hex-1-en-1-amine?
The InChIKey is DDFFZEXRFIQDOM-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H31N/c1-7-16(3)21-13-12-20(15-18(21)5)17(4)11-9-10-14-22-19(6)8-2/h10,12-14,17,22H,3,5-9,11,15H2,1-2,4H3/b14-10+.
What are the key properties of (E)-N-but-1-en-2-yl-5-(4-but-1-en-2-yl-5-methylidenecyclohexa-1,3-dien-1-yl)hex-1-en-1-amine?
(E)-N-but-1-en-2-yl-5-(4-but-1-en-2-yl-5-methylidenecyclohexa-1,3-dien-1-yl)hex-1-en-1-amine has a molecular weight of 297.49 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-but-1-en-2-yl-5-(4-but-1-en-2-yl-5-methylidenecyclohexa-1,3-dien-1-yl)hex-1-en-1-amine is sourced from PubChem (CID 135233215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).