N-ethyl-1,7,7-trimethyl-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]bicyclo[2.2.1]heptan-2-amine

C22H37N — CID 167057629

IUPACN-ethyl-1,7,7-trimethyl-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]bicyclo[2.2.1]heptan-2-amine
SMILESC=C(C)C1CC=C(CN(CC)C2CC3CCC2(C)C3(C)C)CC1
InChIInChI=1S/C22H37N/c1-7-23(15-17-8-10-18(11-9-17)16(2)3)20-14-19-12-13-22(20,6)21(19,4)5/h8,18-20H,2,7,9-15H2,1,3-6H3
InChIKeyLJFLZTYAXTWWKU-UHFFFAOYSA-N
MW315.55 g/mol
LogP5.83
Rot. Bonds5

About N-ethyl-1,7,7-trimethyl-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]bicyclo[2.2.1]heptan-2-amine

N-ethyl-1,7,7-trimethyl-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]bicyclo[2.2.1]heptan-2-amine (PubChem CID 167057629) has the molecular formula C22H37N and a molecular weight of 315.55 g/mol. Its IUPAC name is N-ethyl-1,7,7-trimethyl-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]bicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-ethyl-1,7,7-trimethyl-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]bicyclo[2.2.1]heptan-2-amine
PubChem CID167057629
Molecular FormulaC22H37N
Molecular Weight315.55 g/mol
Exact Mass315.29
IUPAC NameN-ethyl-1,7,7-trimethyl-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]bicyclo[2.2.1]heptan-2-amine
SMILESC=C(C)C1CC=C(CN(CC)C2CC3CCC2(C)C3(C)C)CC1
InChIInChI=1S/C22H37N/c1-7-23(15-17-8-10-18(11-9-17)16(2)3)20-14-19-12-13-22(20,6)21(19,4)5/h8,18-20H,2,7,9-15H2,1,3-6H3
InChIKeyLJFLZTYAXTWWKU-UHFFFAOYSA-N
XLogP5.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.55
LogP ≤ 55.83
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-ethyl-1,7,7-trimethyl-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]bicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-ethyl-1,7,7-trimethyl-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]bicyclo[2.2.1]heptan-2-amine (CID 167057629) is N-ethyl-1,7,7-trimethyl-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]bicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-ethyl-1,7,7-trimethyl-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]bicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-ethyl-1,7,7-trimethyl-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]bicyclo[2.2.1]heptan-2-amine is C=C(C)C1CC=C(CN(CC)C2CC3CCC2(C)C3(C)C)CC1.
What is the InChIKey of N-ethyl-1,7,7-trimethyl-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]bicyclo[2.2.1]heptan-2-amine?
The InChIKey is LJFLZTYAXTWWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N/c1-7-23(15-17-8-10-18(11-9-17)16(2)3)20-14-19-12-13-22(20,6)21(19,4)5/h8,18-20H,2,7,9-15H2,1,3-6H3.
What are the key properties of N-ethyl-1,7,7-trimethyl-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]bicyclo[2.2.1]heptan-2-amine?
N-ethyl-1,7,7-trimethyl-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]bicyclo[2.2.1]heptan-2-amine has a molecular weight of 315.55 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1,7,7-trimethyl-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]bicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 167057629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).