N-[(4,8a-dimethyl-6-prop-1-en-2-ylspiro[5,6,7,8-tetrahydronaphthalene-1,1'-cyclopentane]-2-yl)methyl]ethanamine

C22H35N — CID 162835006

IUPACN-[(4,8a-dimethyl-6-prop-1-en-2-ylspiro[5,6,7,8-tetrahydronaphthalene-1,1'-cyclopentane]-2-yl)methyl]ethanamine
SMILESC=C(C)C1CCC2(C)C(=C(C)C=C(CNCC)C23CCCC3)C1
InChIInChI=1S/C22H35N/c1-6-23-15-19-13-17(4)20-14-18(16(2)3)9-12-21(20,5)22(19)10-7-8-11-22/h13,18,23H,2,6-12,14-15H2,1,3-5H3
InChIKeyYZZFMFPDIOPBSH-UHFFFAOYSA-N
MW313.53 g/mol
LogP5.80
Rot. Bonds4

About N-[(4,8a-dimethyl-6-prop-1-en-2-ylspiro[5,6,7,8-tetrahydronaphthalene-1,1'-cyclopentane]-2-yl)methyl]ethanamine

N-[(4,8a-dimethyl-6-prop-1-en-2-ylspiro[5,6,7,8-tetrahydronaphthalene-1,1'-cyclopentane]-2-yl)methyl]ethanamine (PubChem CID 162835006) has the molecular formula C22H35N and a molecular weight of 313.53 g/mol. Its IUPAC name is N-[(4,8a-dimethyl-6-prop-1-en-2-ylspiro[5,6,7,8-tetrahydronaphthalene-1,1'-cyclopentane]-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4,8a-dimethyl-6-prop-1-en-2-ylspiro[5,6,7,8-tetrahydronaphthalene-1,1'-cyclopentane]-2-yl)methyl]ethanamine
PubChem CID162835006
Molecular FormulaC22H35N
Molecular Weight313.53 g/mol
Exact Mass313.28
IUPAC NameN-[(4,8a-dimethyl-6-prop-1-en-2-ylspiro[5,6,7,8-tetrahydronaphthalene-1,1'-cyclopentane]-2-yl)methyl]ethanamine
SMILESC=C(C)C1CCC2(C)C(=C(C)C=C(CNCC)C23CCCC3)C1
InChIInChI=1S/C22H35N/c1-6-23-15-19-13-17(4)20-14-18(16(2)3)9-12-21(20,5)22(19)10-7-8-11-22/h13,18,23H,2,6-12,14-15H2,1,3-5H3
InChIKeyYZZFMFPDIOPBSH-UHFFFAOYSA-N
XLogP5.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.53
LogP ≤ 55.80
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 N-[(4,8a-dimethyl-6-prop-1-en-2-ylspiro[5,6,7,8-tetrahydronaphthalene-1,1'-cyclopentane]-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4,8a-dimethyl-6-prop-1-en-2-ylspiro[5,6,7,8-tetrahydronaphthalene-1,1'-cyclopentane]-2-yl)methyl]ethanamine (CID 162835006) is N-[(4,8a-dimethyl-6-prop-1-en-2-ylspiro[5,6,7,8-tetrahydronaphthalene-1,1'-cyclopentane]-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4,8a-dimethyl-6-prop-1-en-2-ylspiro[5,6,7,8-tetrahydronaphthalene-1,1'-cyclopentane]-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4,8a-dimethyl-6-prop-1-en-2-ylspiro[5,6,7,8-tetrahydronaphthalene-1,1'-cyclopentane]-2-yl)methyl]ethanamine is C=C(C)C1CCC2(C)C(=C(C)C=C(CNCC)C23CCCC3)C1.
What is the InChIKey of N-[(4,8a-dimethyl-6-prop-1-en-2-ylspiro[5,6,7,8-tetrahydronaphthalene-1,1'-cyclopentane]-2-yl)methyl]ethanamine?
The InChIKey is YZZFMFPDIOPBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N/c1-6-23-15-19-13-17(4)20-14-18(16(2)3)9-12-21(20,5)22(19)10-7-8-11-22/h13,18,23H,2,6-12,14-15H2,1,3-5H3.
What are the key properties of N-[(4,8a-dimethyl-6-prop-1-en-2-ylspiro[5,6,7,8-tetrahydronaphthalene-1,1'-cyclopentane]-2-yl)methyl]ethanamine?
N-[(4,8a-dimethyl-6-prop-1-en-2-ylspiro[5,6,7,8-tetrahydronaphthalene-1,1'-cyclopentane]-2-yl)methyl]ethanamine has a molecular weight of 313.53 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,8a-dimethyl-6-prop-1-en-2-ylspiro[5,6,7,8-tetrahydronaphthalene-1,1'-cyclopentane]-2-yl)methyl]ethanamine is sourced from PubChem (CID 162835006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).