1H-1,3-diazepin-2-ylmethanamine

C6H9N3 — CID 57073764

IUPAC1H-1,3-diazepin-2-ylmethanamine
SMILESNCC1=NC=CC=CN1
InChIInChI=1S/C6H9N3/c7-5-6-8-3-1-2-4-9-6/h1-4H,5,7H2,(H,8,9)
InChIKeyQDBJJWQLTMPRHN-UHFFFAOYSA-N
MW123.16 g/mol
LogP-0.03
Rot. Bonds1

About 1H-1,3-diazepin-2-ylmethanamine

1H-1,3-diazepin-2-ylmethanamine (PubChem CID 57073764) has the molecular formula C6H9N3 and a molecular weight of 123.16 g/mol. Its IUPAC name is 1H-1,3-diazepin-2-ylmethanamine.

Molecular Properties

Compound Name1H-1,3-diazepin-2-ylmethanamine
PubChem CID57073764
Molecular FormulaC6H9N3
Molecular Weight123.16 g/mol
Exact Mass123.08
IUPAC Name1H-1,3-diazepin-2-ylmethanamine
SMILESNCC1=NC=CC=CN1
InChIInChI=1S/C6H9N3/c7-5-6-8-3-1-2-4-9-6/h1-4H,5,7H2,(H,8,9)
InChIKeyQDBJJWQLTMPRHN-UHFFFAOYSA-N
XLogP-0.03
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-1H-1,3-diazepine
CID 56992381
2-ethenyl-1H-1,3-diazepine
CID 56992451
2-prop-2-enyl-1H-1,3-diazepine
CID 69249614
N'-methyl-N-[(Z)-prop-1-enyl]ethanimidamide
CID 87171545
N,N'-bis(prop-1-enyl)ethanimidamide
CID 91212517
N-[(1E)-buta-1,3-dienyl]-N'-methylpropanimidamide
CID 118486678
N-[(1Z)-buta-1,3-dienyl]-N'-methylethanimidamide
CID 123316823
N'-methyl-N-prop-1-enylethanimidamide
CID 123478909
2-amino-N'-methyl-N-prop-1-enylethanimidamide
CID 123595067
N'-methyl-N-[(E)-prop-1-enyl]ethanimidamide
CID 123741957
N-ethenyl-N'-prop-1-enylethanimidamide
CID 123875249
2-methyl-4,5-dihydro-1H-1,3-diazepine
CID 123928713

Frequently Asked Questions

What is the IUPAC name of 1H-1,3-diazepin-2-ylmethanamine?
The IUPAC name of 1H-1,3-diazepin-2-ylmethanamine (CID 57073764) is 1H-1,3-diazepin-2-ylmethanamine.
What is the SMILES notation for 1H-1,3-diazepin-2-ylmethanamine?
The canonical SMILES for 1H-1,3-diazepin-2-ylmethanamine is NCC1=NC=CC=CN1.
What is the InChIKey of 1H-1,3-diazepin-2-ylmethanamine?
The InChIKey is QDBJJWQLTMPRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3/c7-5-6-8-3-1-2-4-9-6/h1-4H,5,7H2,(H,8,9).
What are the key properties of 1H-1,3-diazepin-2-ylmethanamine?
1H-1,3-diazepin-2-ylmethanamine has a molecular weight of 123.16 g/mol, XLogP of -0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,3-diazepin-2-ylmethanamine is sourced from PubChem (CID 57073764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).