4-[2-[4-(3-methylbuta-1,3-dienyl)cyclohepta-3,5-dien-1-yl]hydrazinyl]butoxymethanamine

C17H29N3O — CID 123853677

IUPAC4-[2-[4-(3-methylbuta-1,3-dienyl)cyclohepta-3,5-dien-1-yl]hydrazinyl]butoxymethanamine
SMILESC=C(C)C=CC1=CCC(NNCCCCOCN)CC=C1
InChIInChI=1S/C17H29N3O/c1-15(2)8-9-16-6-5-7-17(11-10-16)20-19-12-3-4-13-21-14-18/h5-6,8-10,17,19-20H,1,3-4,7,11-14,18H2,2H3
InChIKeyWRCQPQNPRUCHIR-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.57
Rot. Bonds10

About 4-[2-[4-(3-methylbuta-1,3-dienyl)cyclohepta-3,5-dien-1-yl]hydrazinyl]butoxymethanamine

4-[2-[4-(3-methylbuta-1,3-dienyl)cyclohepta-3,5-dien-1-yl]hydrazinyl]butoxymethanamine (PubChem CID 123853677) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 4-[2-[4-(3-methylbuta-1,3-dienyl)cyclohepta-3,5-dien-1-yl]hydrazinyl]butoxymethanamine.

Molecular Properties

Compound Name4-[2-[4-(3-methylbuta-1,3-dienyl)cyclohepta-3,5-dien-1-yl]hydrazinyl]butoxymethanamine
PubChem CID123853677
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name4-[2-[4-(3-methylbuta-1,3-dienyl)cyclohepta-3,5-dien-1-yl]hydrazinyl]butoxymethanamine
SMILESC=C(C)C=CC1=CCC(NNCCCCOCN)CC=C1
InChIInChI=1S/C17H29N3O/c1-15(2)8-9-16-6-5-7-17(11-10-16)20-19-12-3-4-13-21-14-18/h5-6,8-10,17,19-20H,1,3-4,7,11-14,18H2,2H3
InChIKeyWRCQPQNPRUCHIR-UHFFFAOYSA-N
XLogP2.57
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7-Methoxy-2-methylhept-2-en-4-yl)hydrazine
CID 105225158

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-methylbuta-1,3-dienyl)cyclohepta-3,5-dien-1-yl]hydrazinyl]butoxymethanamine?
The IUPAC name of 4-[2-[4-(3-methylbuta-1,3-dienyl)cyclohepta-3,5-dien-1-yl]hydrazinyl]butoxymethanamine (CID 123853677) is 4-[2-[4-(3-methylbuta-1,3-dienyl)cyclohepta-3,5-dien-1-yl]hydrazinyl]butoxymethanamine.
What is the SMILES notation for 4-[2-[4-(3-methylbuta-1,3-dienyl)cyclohepta-3,5-dien-1-yl]hydrazinyl]butoxymethanamine?
The canonical SMILES for 4-[2-[4-(3-methylbuta-1,3-dienyl)cyclohepta-3,5-dien-1-yl]hydrazinyl]butoxymethanamine is C=C(C)C=CC1=CCC(NNCCCCOCN)CC=C1.
What is the InChIKey of 4-[2-[4-(3-methylbuta-1,3-dienyl)cyclohepta-3,5-dien-1-yl]hydrazinyl]butoxymethanamine?
The InChIKey is WRCQPQNPRUCHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-15(2)8-9-16-6-5-7-17(11-10-16)20-19-12-3-4-13-21-14-18/h5-6,8-10,17,19-20H,1,3-4,7,11-14,18H2,2H3.
What are the key properties of 4-[2-[4-(3-methylbuta-1,3-dienyl)cyclohepta-3,5-dien-1-yl]hydrazinyl]butoxymethanamine?
4-[2-[4-(3-methylbuta-1,3-dienyl)cyclohepta-3,5-dien-1-yl]hydrazinyl]butoxymethanamine has a molecular weight of 291.44 g/mol, XLogP of 2.57, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-methylbuta-1,3-dienyl)cyclohepta-3,5-dien-1-yl]hydrazinyl]butoxymethanamine is sourced from PubChem (CID 123853677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).