3-[(3Z)-6-ethyl-4-[(1-methylcyclopropyl)methyl]octa-1,3-dien-3-yl]-4-methyl-2,3-dihydro-1H-pyrrol-2-amine

C20H34N2 — CID 134173712

IUPAC3-[(3Z)-6-ethyl-4-[(1-methylcyclopropyl)methyl]octa-1,3-dien-3-yl]-4-methyl-2,3-dihydro-1H-pyrrol-2-amine
SMILESC=C/C(=C(\CC(CC)CC)CC1(C)CC1)C1C(C)=CNC1N
InChIInChI=1S/C20H34N2/c1-6-15(7-2)11-16(12-20(5)9-10-20)17(8-3)18-14(4)13-22-19(18)21/h8,13,15,18-19,22H,3,6-7,9-12,21H2,1-2,4-5H3/b17-16-
InChIKeyZCZLWANVSKYKOC-MSUUIHNZSA-N
MW302.51 g/mol
LogP4.89
Rot. Bonds8

About 3-[(3Z)-6-ethyl-4-[(1-methylcyclopropyl)methyl]octa-1,3-dien-3-yl]-4-methyl-2,3-dihydro-1H-pyrrol-2-amine

3-[(3Z)-6-ethyl-4-[(1-methylcyclopropyl)methyl]octa-1,3-dien-3-yl]-4-methyl-2,3-dihydro-1H-pyrrol-2-amine (PubChem CID 134173712) has the molecular formula C20H34N2 and a molecular weight of 302.51 g/mol. Its IUPAC name is 3-[(3Z)-6-ethyl-4-[(1-methylcyclopropyl)methyl]octa-1,3-dien-3-yl]-4-methyl-2,3-dihydro-1H-pyrrol-2-amine.

Molecular Properties

Compound Name3-[(3Z)-6-ethyl-4-[(1-methylcyclopropyl)methyl]octa-1,3-dien-3-yl]-4-methyl-2,3-dihydro-1H-pyrrol-2-amine
PubChem CID134173712
Molecular FormulaC20H34N2
Molecular Weight302.51 g/mol
Exact Mass302.27
IUPAC Name3-[(3Z)-6-ethyl-4-[(1-methylcyclopropyl)methyl]octa-1,3-dien-3-yl]-4-methyl-2,3-dihydro-1H-pyrrol-2-amine
SMILESC=C/C(=C(\CC(CC)CC)CC1(C)CC1)C1C(C)=CNC1N
InChIInChI=1S/C20H34N2/c1-6-15(7-2)11-16(12-20(5)9-10-20)17(8-3)18-14(4)13-22-19(18)21/h8,13,15,18-19,22H,3,6-7,9-12,21H2,1-2,4-5H3/b17-16-
InChIKeyZCZLWANVSKYKOC-MSUUIHNZSA-N
XLogP4.89
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.51
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3Z)-6-ethyl-4-[(1-methylcyclopropyl)methyl]octa-1,3-dien-3-yl]-4-methyl-2,3-dihydro-1H-pyrrol-2-amine?
The IUPAC name of 3-[(3Z)-6-ethyl-4-[(1-methylcyclopropyl)methyl]octa-1,3-dien-3-yl]-4-methyl-2,3-dihydro-1H-pyrrol-2-amine (CID 134173712) is 3-[(3Z)-6-ethyl-4-[(1-methylcyclopropyl)methyl]octa-1,3-dien-3-yl]-4-methyl-2,3-dihydro-1H-pyrrol-2-amine.
What is the SMILES notation for 3-[(3Z)-6-ethyl-4-[(1-methylcyclopropyl)methyl]octa-1,3-dien-3-yl]-4-methyl-2,3-dihydro-1H-pyrrol-2-amine?
The canonical SMILES for 3-[(3Z)-6-ethyl-4-[(1-methylcyclopropyl)methyl]octa-1,3-dien-3-yl]-4-methyl-2,3-dihydro-1H-pyrrol-2-amine is C=C/C(=C(\CC(CC)CC)CC1(C)CC1)C1C(C)=CNC1N.
What is the InChIKey of 3-[(3Z)-6-ethyl-4-[(1-methylcyclopropyl)methyl]octa-1,3-dien-3-yl]-4-methyl-2,3-dihydro-1H-pyrrol-2-amine?
The InChIKey is ZCZLWANVSKYKOC-MSUUIHNZSA-N. The full InChI is InChI=1S/C20H34N2/c1-6-15(7-2)11-16(12-20(5)9-10-20)17(8-3)18-14(4)13-22-19(18)21/h8,13,15,18-19,22H,3,6-7,9-12,21H2,1-2,4-5H3/b17-16-.
What are the key properties of 3-[(3Z)-6-ethyl-4-[(1-methylcyclopropyl)methyl]octa-1,3-dien-3-yl]-4-methyl-2,3-dihydro-1H-pyrrol-2-amine?
3-[(3Z)-6-ethyl-4-[(1-methylcyclopropyl)methyl]octa-1,3-dien-3-yl]-4-methyl-2,3-dihydro-1H-pyrrol-2-amine has a molecular weight of 302.51 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z)-6-ethyl-4-[(1-methylcyclopropyl)methyl]octa-1,3-dien-3-yl]-4-methyl-2,3-dihydro-1H-pyrrol-2-amine is sourced from PubChem (CID 134173712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).