(1S)-1-diazenyl-N-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]ethanamine

C10H17N3 — CID 129303596

IUPAC(1S)-1-diazenyl-N-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]ethanamine
SMILES[H]/N=N/[C@@H](C)NCC1=C[C@@H](C)CC=C1
InChIInChI=1S/C10H17N3/c1-8-4-3-5-10(6-8)7-12-9(2)13-11/h3,5-6,8-9,11-12H,4,7H2,1-2H3/b13-11+/t8-,9-/m0/s1
InChIKeyCDCPOQAJQAWFEA-FMZKWHAASA-N
MW179.27 g/mol
LogP2.48
Rot. Bonds4

About (1S)-1-diazenyl-N-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]ethanamine

(1S)-1-diazenyl-N-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]ethanamine (PubChem CID 129303596) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is (1S)-1-diazenyl-N-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-diazenyl-N-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]ethanamine
PubChem CID129303596
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Name(1S)-1-diazenyl-N-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]ethanamine
SMILES[H]/N=N/[C@@H](C)NCC1=C[C@@H](C)CC=C1
InChIInChI=1S/C10H17N3/c1-8-4-3-5-10(6-8)7-12-9(2)13-11/h3,5-6,8-9,11-12H,4,7H2,1-2H3/b13-11+/t8-,9-/m0/s1
InChIKeyCDCPOQAJQAWFEA-FMZKWHAASA-N
XLogP2.48
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-diazenyl-N-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]ethanamine?
The IUPAC name of (1S)-1-diazenyl-N-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]ethanamine (CID 129303596) is (1S)-1-diazenyl-N-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-diazenyl-N-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]ethanamine?
The canonical SMILES for (1S)-1-diazenyl-N-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]ethanamine is [H]/N=N/[C@@H](C)NCC1=C[C@@H](C)CC=C1.
What is the InChIKey of (1S)-1-diazenyl-N-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]ethanamine?
The InChIKey is CDCPOQAJQAWFEA-FMZKWHAASA-N. The full InChI is InChI=1S/C10H17N3/c1-8-4-3-5-10(6-8)7-12-9(2)13-11/h3,5-6,8-9,11-12H,4,7H2,1-2H3/b13-11+/t8-,9-/m0/s1.
What are the key properties of (1S)-1-diazenyl-N-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]ethanamine?
(1S)-1-diazenyl-N-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]ethanamine has a molecular weight of 179.27 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-diazenyl-N-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]ethanamine is sourced from PubChem (CID 129303596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).