4-(1-adamantylmethyl)hepta-1,6-dien-4-amine

C18H29N — CID 70467506

IUPAC4-(1-adamantylmethyl)hepta-1,6-dien-4-amine
SMILESC=CCC(N)(CC=C)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29N/c1-3-5-18(19,6-4-2)13-17-10-14-7-15(11-17)9-16(8-14)12-17/h3-4,14-16H,1-2,5-13,19H2
InChIKeyWQDOQKBSTCXBCC-UHFFFAOYSA-N
MW259.44 g/mol
LogP4.44
Rot. Bonds6

About 4-(1-adamantylmethyl)hepta-1,6-dien-4-amine

4-(1-adamantylmethyl)hepta-1,6-dien-4-amine (PubChem CID 70467506) has the molecular formula C18H29N and a molecular weight of 259.44 g/mol. Its IUPAC name is 4-(1-adamantylmethyl)hepta-1,6-dien-4-amine.

Molecular Properties

Compound Name4-(1-adamantylmethyl)hepta-1,6-dien-4-amine
PubChem CID70467506
Molecular FormulaC18H29N
Molecular Weight259.44 g/mol
Exact Mass259.23
IUPAC Name4-(1-adamantylmethyl)hepta-1,6-dien-4-amine
SMILESC=CCC(N)(CC=C)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29N/c1-3-5-18(19,6-4-2)13-17-10-14-7-15(11-17)9-16(8-14)12-17/h3-4,14-16H,1-2,5-13,19H2
InChIKeyWQDOQKBSTCXBCC-UHFFFAOYSA-N
XLogP4.44
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylmethyl)hepta-1,6-dien-4-amine?
The IUPAC name of 4-(1-adamantylmethyl)hepta-1,6-dien-4-amine (CID 70467506) is 4-(1-adamantylmethyl)hepta-1,6-dien-4-amine.
What is the SMILES notation for 4-(1-adamantylmethyl)hepta-1,6-dien-4-amine?
The canonical SMILES for 4-(1-adamantylmethyl)hepta-1,6-dien-4-amine is C=CCC(N)(CC=C)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(1-adamantylmethyl)hepta-1,6-dien-4-amine?
The InChIKey is WQDOQKBSTCXBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N/c1-3-5-18(19,6-4-2)13-17-10-14-7-15(11-17)9-16(8-14)12-17/h3-4,14-16H,1-2,5-13,19H2.
What are the key properties of 4-(1-adamantylmethyl)hepta-1,6-dien-4-amine?
4-(1-adamantylmethyl)hepta-1,6-dien-4-amine has a molecular weight of 259.44 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylmethyl)hepta-1,6-dien-4-amine is sourced from PubChem (CID 70467506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).