1-N-(2-aminoethyl)-1-methylcyclohexa-3,5-diene-1,2-diamine;hydrate

C9H19N3O — CID 139830674

IUPAC1-N-(2-aminoethyl)-1-methylcyclohexa-3,5-diene-1,2-diamine;hydrate
SMILESCC1(NCCN)C=CC=CC1N.O
InChIInChI=1S/C9H17N3.H2O/c1-9(12-7-6-10)5-3-2-4-8(9)11;/h2-5,8,12H,6-7,10-11H2,1H3;1H2
InChIKeyWCQAGORGLQQIKN-UHFFFAOYSA-N
MW185.27 g/mol
LogP-1.08
Rot. Bonds3

About 1-N-(2-aminoethyl)-1-methylcyclohexa-3,5-diene-1,2-diamine;hydrate

1-N-(2-aminoethyl)-1-methylcyclohexa-3,5-diene-1,2-diamine;hydrate (PubChem CID 139830674) has the molecular formula C9H19N3O and a molecular weight of 185.27 g/mol. Its IUPAC name is 1-N-(2-aminoethyl)-1-methylcyclohexa-3,5-diene-1,2-diamine;hydrate.

Molecular Properties

Compound Name1-N-(2-aminoethyl)-1-methylcyclohexa-3,5-diene-1,2-diamine;hydrate
PubChem CID139830674
Molecular FormulaC9H19N3O
Molecular Weight185.27 g/mol
Exact Mass185.15
IUPAC Name1-N-(2-aminoethyl)-1-methylcyclohexa-3,5-diene-1,2-diamine;hydrate
SMILESCC1(NCCN)C=CC=CC1N.O
InChIInChI=1S/C9H17N3.H2O/c1-9(12-7-6-10)5-3-2-4-8(9)11;/h2-5,8,12H,6-7,10-11H2,1H3;1H2
InChIKeyWCQAGORGLQQIKN-UHFFFAOYSA-N
XLogP-1.08
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2-aminoethyl)-1-methylcyclohexa-3,5-diene-1,2-diamine;hydrate?
The IUPAC name of 1-N-(2-aminoethyl)-1-methylcyclohexa-3,5-diene-1,2-diamine;hydrate (CID 139830674) is 1-N-(2-aminoethyl)-1-methylcyclohexa-3,5-diene-1,2-diamine;hydrate.
What is the SMILES notation for 1-N-(2-aminoethyl)-1-methylcyclohexa-3,5-diene-1,2-diamine;hydrate?
The canonical SMILES for 1-N-(2-aminoethyl)-1-methylcyclohexa-3,5-diene-1,2-diamine;hydrate is CC1(NCCN)C=CC=CC1N.O.
What is the InChIKey of 1-N-(2-aminoethyl)-1-methylcyclohexa-3,5-diene-1,2-diamine;hydrate?
The InChIKey is WCQAGORGLQQIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3.H2O/c1-9(12-7-6-10)5-3-2-4-8(9)11;/h2-5,8,12H,6-7,10-11H2,1H3;1H2.
What are the key properties of 1-N-(2-aminoethyl)-1-methylcyclohexa-3,5-diene-1,2-diamine;hydrate?
1-N-(2-aminoethyl)-1-methylcyclohexa-3,5-diene-1,2-diamine;hydrate has a molecular weight of 185.27 g/mol, XLogP of -1.08, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-aminoethyl)-1-methylcyclohexa-3,5-diene-1,2-diamine;hydrate is sourced from PubChem (CID 139830674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).