4-butan-2-yl-N-[(4Z)-5-methylhepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-amine

C18H29N — CID 88957650

IUPAC4-butan-2-yl-N-[(4Z)-5-methylhepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-amine
SMILESC=C/C(C)=C\CC(C)NC1=CC=C(C(C)CC)CC1
InChIInChI=1S/C18H29N/c1-6-14(3)8-9-16(5)19-18-12-10-17(11-13-18)15(4)7-2/h6,8,10,12,15-16,19H,1,7,9,11,13H2,2-5H3/b14-8-
InChIKeyBHPDYOCXOFWBEO-ZSOIEALJSA-N
MW259.44 g/mol
LogP5.14
Rot. Bonds7

About 4-butan-2-yl-N-[(4Z)-5-methylhepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-amine

4-butan-2-yl-N-[(4Z)-5-methylhepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-amine (PubChem CID 88957650) has the molecular formula C18H29N and a molecular weight of 259.44 g/mol. Its IUPAC name is 4-butan-2-yl-N-[(4Z)-5-methylhepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-butan-2-yl-N-[(4Z)-5-methylhepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-amine
PubChem CID88957650
Molecular FormulaC18H29N
Molecular Weight259.44 g/mol
Exact Mass259.23
IUPAC Name4-butan-2-yl-N-[(4Z)-5-methylhepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-amine
SMILESC=C/C(C)=C\CC(C)NC1=CC=C(C(C)CC)CC1
InChIInChI=1S/C18H29N/c1-6-14(3)8-9-16(5)19-18-12-10-17(11-13-18)15(4)7-2/h6,8,10,12,15-16,19H,1,7,9,11,13H2,2-5H3/b14-8-
InChIKeyBHPDYOCXOFWBEO-ZSOIEALJSA-N
XLogP5.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.44
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-N-[(4Z)-5-methylhepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-butan-2-yl-N-[(4Z)-5-methylhepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-amine (CID 88957650) is 4-butan-2-yl-N-[(4Z)-5-methylhepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-butan-2-yl-N-[(4Z)-5-methylhepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-butan-2-yl-N-[(4Z)-5-methylhepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-amine is C=C/C(C)=C\CC(C)NC1=CC=C(C(C)CC)CC1.
What is the InChIKey of 4-butan-2-yl-N-[(4Z)-5-methylhepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-amine?
The InChIKey is BHPDYOCXOFWBEO-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H29N/c1-6-14(3)8-9-16(5)19-18-12-10-17(11-13-18)15(4)7-2/h6,8,10,12,15-16,19H,1,7,9,11,13H2,2-5H3/b14-8-.
What are the key properties of 4-butan-2-yl-N-[(4Z)-5-methylhepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-amine?
4-butan-2-yl-N-[(4Z)-5-methylhepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-amine has a molecular weight of 259.44 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-N-[(4Z)-5-methylhepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 88957650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).