N-[(Z)-hept-4-en-2-yl]-4,4-dimethyl-N-[(5R)-5-methylcyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-amine

C22H33N — CID 70888033

IUPACN-[(Z)-hept-4-en-2-yl]-4,4-dimethyl-N-[(5R)-5-methylcyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-amine
SMILESCC/C=C\CC(C)N(C1=CCC(C)(C)C=C1)C1=CC=C[C@H](C)C1
InChIInChI=1S/C22H33N/c1-6-7-8-11-19(3)23(21-12-9-10-18(2)17-21)20-13-15-22(4,5)16-14-20/h7-10,12-15,18-19H,6,11,16-17H2,1-5H3/b8-7-/t18-,19?/m0/s1
InChIKeyLNVNCTRVQRKSSD-RNTRHVQYSA-N
MW311.51 g/mol
LogP6.38
Rot. Bonds6

About N-[(Z)-hept-4-en-2-yl]-4,4-dimethyl-N-[(5R)-5-methylcyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-amine

N-[(Z)-hept-4-en-2-yl]-4,4-dimethyl-N-[(5R)-5-methylcyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-amine (PubChem CID 70888033) has the molecular formula C22H33N and a molecular weight of 311.51 g/mol. Its IUPAC name is N-[(Z)-hept-4-en-2-yl]-4,4-dimethyl-N-[(5R)-5-methylcyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-[(Z)-hept-4-en-2-yl]-4,4-dimethyl-N-[(5R)-5-methylcyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-amine
PubChem CID70888033
Molecular FormulaC22H33N
Molecular Weight311.51 g/mol
Exact Mass311.26
IUPAC NameN-[(Z)-hept-4-en-2-yl]-4,4-dimethyl-N-[(5R)-5-methylcyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-amine
SMILESCC/C=C\CC(C)N(C1=CCC(C)(C)C=C1)C1=CC=C[C@H](C)C1
InChIInChI=1S/C22H33N/c1-6-7-8-11-19(3)23(21-12-9-10-18(2)17-21)20-13-15-22(4,5)16-14-20/h7-10,12-15,18-19H,6,11,16-17H2,1-5H3/b8-7-/t18-,19?/m0/s1
InChIKeyLNVNCTRVQRKSSD-RNTRHVQYSA-N
XLogP6.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.51
LogP ≤ 56.38
H-Bond Donors ≤ 50
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 N-[(Z)-hept-4-en-2-yl]-4,4-dimethyl-N-[(5R)-5-methylcyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-amine?
The IUPAC name of N-[(Z)-hept-4-en-2-yl]-4,4-dimethyl-N-[(5R)-5-methylcyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-amine (CID 70888033) is N-[(Z)-hept-4-en-2-yl]-4,4-dimethyl-N-[(5R)-5-methylcyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-[(Z)-hept-4-en-2-yl]-4,4-dimethyl-N-[(5R)-5-methylcyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-[(Z)-hept-4-en-2-yl]-4,4-dimethyl-N-[(5R)-5-methylcyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-amine is CC/C=C\CC(C)N(C1=CCC(C)(C)C=C1)C1=CC=C[C@H](C)C1.
What is the InChIKey of N-[(Z)-hept-4-en-2-yl]-4,4-dimethyl-N-[(5R)-5-methylcyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-amine?
The InChIKey is LNVNCTRVQRKSSD-RNTRHVQYSA-N. The full InChI is InChI=1S/C22H33N/c1-6-7-8-11-19(3)23(21-12-9-10-18(2)17-21)20-13-15-22(4,5)16-14-20/h7-10,12-15,18-19H,6,11,16-17H2,1-5H3/b8-7-/t18-,19?/m0/s1.
What are the key properties of N-[(Z)-hept-4-en-2-yl]-4,4-dimethyl-N-[(5R)-5-methylcyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-amine?
N-[(Z)-hept-4-en-2-yl]-4,4-dimethyl-N-[(5R)-5-methylcyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-amine has a molecular weight of 311.51 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-hept-4-en-2-yl]-4,4-dimethyl-N-[(5R)-5-methylcyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 70888033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).