1-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]cyclohexa-2,4-dien-1-amine

C17H20N2 — CID 88850587

IUPAC1-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]cyclohexa-2,4-dien-1-amine
SMILESC#CCN(C)Cc1ccc(C2(N)C=CC=CC2)cc1
InChIInChI=1S/C17H20N2/c1-3-13-19(2)14-15-7-9-16(10-8-15)17(18)11-5-4-6-12-17/h1,4-11H,12-14,18H2,2H3
InChIKeyGVLLCBZXHBJTNP-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.42
Rot. Bonds4

About 1-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]cyclohexa-2,4-dien-1-amine

1-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]cyclohexa-2,4-dien-1-amine (PubChem CID 88850587) has the molecular formula C17H20N2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]cyclohexa-2,4-dien-1-amine
PubChem CID88850587
Molecular FormulaC17H20N2
Molecular Weight252.36 g/mol
Exact Mass252.16
IUPAC Name1-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]cyclohexa-2,4-dien-1-amine
SMILESC#CCN(C)Cc1ccc(C2(N)C=CC=CC2)cc1
InChIInChI=1S/C17H20N2/c1-3-13-19(2)14-15-7-9-16(10-8-15)17(18)11-5-4-6-12-17/h1,4-11H,12-14,18H2,2H3
InChIKeyGVLLCBZXHBJTNP-UHFFFAOYSA-N
XLogP2.42
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]cyclohexa-2,4-dien-1-amine?
The IUPAC name of 1-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]cyclohexa-2,4-dien-1-amine (CID 88850587) is 1-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]cyclohexa-2,4-dien-1-amine is C#CCN(C)Cc1ccc(C2(N)C=CC=CC2)cc1.
What is the InChIKey of 1-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]cyclohexa-2,4-dien-1-amine?
The InChIKey is GVLLCBZXHBJTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2/c1-3-13-19(2)14-15-7-9-16(10-8-15)17(18)11-5-4-6-12-17/h1,4-11H,12-14,18H2,2H3.
What are the key properties of 1-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]cyclohexa-2,4-dien-1-amine?
1-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]cyclohexa-2,4-dien-1-amine has a molecular weight of 252.36 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 88850587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).