1-N'-propan-2-ylcyclohexa-3,5-diene-1,1,2-triamine

C9H17N3 — CID 175358470

IUPAC1-N'-propan-2-ylcyclohexa-3,5-diene-1,1,2-triamine
SMILESCC(C)NC1(N)C=CC=CC1N
InChIInChI=1S/C9H17N3/c1-7(2)12-9(11)6-4-3-5-8(9)10/h3-8,12H,10-11H2,1-2H3
InChIKeyICLZLNQBDZMRHV-UHFFFAOYSA-N
MW167.26 g/mol
LogP0.09
Rot. Bonds2

About 1-N'-propan-2-ylcyclohexa-3,5-diene-1,1,2-triamine

1-N'-propan-2-ylcyclohexa-3,5-diene-1,1,2-triamine (PubChem CID 175358470) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 1-N'-propan-2-ylcyclohexa-3,5-diene-1,1,2-triamine.

Molecular Properties

Compound Name1-N'-propan-2-ylcyclohexa-3,5-diene-1,1,2-triamine
PubChem CID175358470
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name1-N'-propan-2-ylcyclohexa-3,5-diene-1,1,2-triamine
SMILESCC(C)NC1(N)C=CC=CC1N
InChIInChI=1S/C9H17N3/c1-7(2)12-9(11)6-4-3-5-8(9)10/h3-8,12H,10-11H2,1-2H3
InChIKeyICLZLNQBDZMRHV-UHFFFAOYSA-N
XLogP0.09
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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1-N,4-N-diethyl-1-N'-fluorocyclohexa-2,4-diene-1,1,4-triamine
CID 175360509
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1-[(1-Aminocyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol
CID 19914268
3-Butyl-1,2,3a,7a-tetrahydrobenzimidazole
CID 21479123
3-Propan-2-yl-1,2,3a,7a-tetrahydrobenzimidazole
CID 21479185
3-Propyl-1,2,3a,7a-tetrahydrobenzimidazole
CID 21479197
3-Methyl-1,2,3a,7a-tetrahydrobenzimidazole
CID 21479327
3-Ethyl-1,2,3a,7a-tetrahydrobenzimidazole
CID 21479329
2-methyl-2,3,3a,7a-tetrahydro-1H-benzimidazole
CID 22258251

Frequently Asked Questions

What is the IUPAC name of 1-N'-propan-2-ylcyclohexa-3,5-diene-1,1,2-triamine?
The IUPAC name of 1-N'-propan-2-ylcyclohexa-3,5-diene-1,1,2-triamine (CID 175358470) is 1-N'-propan-2-ylcyclohexa-3,5-diene-1,1,2-triamine.
What is the SMILES notation for 1-N'-propan-2-ylcyclohexa-3,5-diene-1,1,2-triamine?
The canonical SMILES for 1-N'-propan-2-ylcyclohexa-3,5-diene-1,1,2-triamine is CC(C)NC1(N)C=CC=CC1N.
What is the InChIKey of 1-N'-propan-2-ylcyclohexa-3,5-diene-1,1,2-triamine?
The InChIKey is ICLZLNQBDZMRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-7(2)12-9(11)6-4-3-5-8(9)10/h3-8,12H,10-11H2,1-2H3.
What are the key properties of 1-N'-propan-2-ylcyclohexa-3,5-diene-1,1,2-triamine?
1-N'-propan-2-ylcyclohexa-3,5-diene-1,1,2-triamine has a molecular weight of 167.26 g/mol, XLogP of 0.09, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-propan-2-ylcyclohexa-3,5-diene-1,1,2-triamine is sourced from PubChem (CID 175358470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).