5-prop-1-ynylcyclohexa-2,4-dien-1-amine

C9H11N — CID 165102050

IUPAC5-prop-1-ynylcyclohexa-2,4-dien-1-amine
SMILESCC#CC1=CC=CC(N)C1
InChIInChI=1S/C9H11N/c1-2-4-8-5-3-6-9(10)7-8/h3,5-6,9H,7,10H2,1H3
InChIKeyYMMWWWYGHBEBMV-UHFFFAOYSA-N
MW133.19 g/mol
LogP1.22
Rot. Bonds

About 5-prop-1-ynylcyclohexa-2,4-dien-1-amine

5-prop-1-ynylcyclohexa-2,4-dien-1-amine (PubChem CID 165102050) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is 5-prop-1-ynylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name5-prop-1-ynylcyclohexa-2,4-dien-1-amine
PubChem CID165102050
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC Name5-prop-1-ynylcyclohexa-2,4-dien-1-amine
SMILESCC#CC1=CC=CC(N)C1
InChIInChI=1S/C9H11N/c1-2-4-8-5-3-6-9(10)7-8/h3,5-6,9H,7,10H2,1H3
InChIKeyYMMWWWYGHBEBMV-UHFFFAOYSA-N
XLogP1.22
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-ethynylcyclohexa-2,4-dien-1-amine
CID 139307013
cyclohexa-3,5-diene-1,3-diamine
CID 23462778
5-(fluoromethyl)cyclohexa-2,4-dien-1-amine
CID 89153628
5-butylcyclohexa-2,4-dien-1-amine
CID 146424387
2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene
CID 15394481
5-ethylcyclohexa-1,3-dien-1-ol
CID 154505680
5-methylcyclohexa-1,3-dien-1-amine
CID 67612284
3-methyl-1-prop-1-ynylcyclohexene
CID 45079233
(5-aminocyclohexa-1,3-dien-1-yl)-morpholin-4-ylmethanone
CID 143493354
5-formylcyclohexa-1,3-diene-1-carbonitrile
CID 163551228
(3-prop-1-ynylcyclopent-2-en-1-yl) acetate
CID 145260813
[4-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]methanamine
CID 146244829

Frequently Asked Questions

What is the IUPAC name of 5-prop-1-ynylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 5-prop-1-ynylcyclohexa-2,4-dien-1-amine (CID 165102050) is 5-prop-1-ynylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 5-prop-1-ynylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 5-prop-1-ynylcyclohexa-2,4-dien-1-amine is CC#CC1=CC=CC(N)C1.
What is the InChIKey of 5-prop-1-ynylcyclohexa-2,4-dien-1-amine?
The InChIKey is YMMWWWYGHBEBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N/c1-2-4-8-5-3-6-9(10)7-8/h3,5-6,9H,7,10H2,1H3.
What are the key properties of 5-prop-1-ynylcyclohexa-2,4-dien-1-amine?
5-prop-1-ynylcyclohexa-2,4-dien-1-amine has a molecular weight of 133.19 g/mol, XLogP of 1.22, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-1-ynylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 165102050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).