(3S)-3-(hydroxymethyl)-4-methyl-1,4-diazepane-1-carbaldehyde

C8H16N2O2 — CID 89336757

IUPAC(3S)-3-(hydroxymethyl)-4-methyl-1,4-diazepane-1-carbaldehyde
SMILESCN1CCCN(C=O)C[C@H]1CO
InChIInChI=1S/C8H16N2O2/c1-9-3-2-4-10(7-12)5-8(9)6-11/h7-8,11H,2-6H2,1H3/t8-/m0/s1
InChIKeyVGNCAEYESJTCDZ-QMMMGPOBSA-N
MW172.23 g/mol
LogP-0.86
Rot. Bonds2

About (3S)-3-(hydroxymethyl)-4-methyl-1,4-diazepane-1-carbaldehyde

(3S)-3-(hydroxymethyl)-4-methyl-1,4-diazepane-1-carbaldehyde (PubChem CID 89336757) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is (3S)-3-(hydroxymethyl)-4-methyl-1,4-diazepane-1-carbaldehyde.

Molecular Properties

Compound Name(3S)-3-(hydroxymethyl)-4-methyl-1,4-diazepane-1-carbaldehyde
PubChem CID89336757
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name(3S)-3-(hydroxymethyl)-4-methyl-1,4-diazepane-1-carbaldehyde
SMILESCN1CCCN(C=O)C[C@H]1CO
InChIInChI=1S/C8H16N2O2/c1-9-3-2-4-10(7-12)5-8(9)6-11/h7-8,11H,2-6H2,1H3/t8-/m0/s1
InChIKeyVGNCAEYESJTCDZ-QMMMGPOBSA-N
XLogP-0.86
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(hydroxymethyl)-4-methyl-1,4-diazepane-1-carbaldehyde?
The IUPAC name of (3S)-3-(hydroxymethyl)-4-methyl-1,4-diazepane-1-carbaldehyde (CID 89336757) is (3S)-3-(hydroxymethyl)-4-methyl-1,4-diazepane-1-carbaldehyde.
What is the SMILES notation for (3S)-3-(hydroxymethyl)-4-methyl-1,4-diazepane-1-carbaldehyde?
The canonical SMILES for (3S)-3-(hydroxymethyl)-4-methyl-1,4-diazepane-1-carbaldehyde is CN1CCCN(C=O)C[C@H]1CO.
What is the InChIKey of (3S)-3-(hydroxymethyl)-4-methyl-1,4-diazepane-1-carbaldehyde?
The InChIKey is VGNCAEYESJTCDZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-9-3-2-4-10(7-12)5-8(9)6-11/h7-8,11H,2-6H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-3-(hydroxymethyl)-4-methyl-1,4-diazepane-1-carbaldehyde?
(3S)-3-(hydroxymethyl)-4-methyl-1,4-diazepane-1-carbaldehyde has a molecular weight of 172.23 g/mol, XLogP of -0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(hydroxymethyl)-4-methyl-1,4-diazepane-1-carbaldehyde is sourced from PubChem (CID 89336757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).