(4-iminocyclohex-2-en-1-yl)methanediamine

C7H13N3 — CID 123494371

IUPAC(4-iminocyclohex-2-en-1-yl)methanediamine
SMILES[H]/N=C1/C=CC(C(N)N)CC1
InChIInChI=1S/C7H13N3/c8-6-3-1-5(2-4-6)7(9)10/h1,3,5,7-8H,2,4,9-10H2/b8-6-
InChIKeyOHCHLWXIXCXWEO-VURMDHGXSA-N
MW139.20 g/mol
LogP0.22
Rot. Bonds1

About (4-iminocyclohex-2-en-1-yl)methanediamine

(4-iminocyclohex-2-en-1-yl)methanediamine (PubChem CID 123494371) has the molecular formula C7H13N3 and a molecular weight of 139.20 g/mol. Its IUPAC name is (4-iminocyclohex-2-en-1-yl)methanediamine.

Molecular Properties

Compound Name(4-iminocyclohex-2-en-1-yl)methanediamine
PubChem CID123494371
Molecular FormulaC7H13N3
Molecular Weight139.20 g/mol
Exact Mass139.11
IUPAC Name(4-iminocyclohex-2-en-1-yl)methanediamine
SMILES[H]/N=C1/C=CC(C(N)N)CC1
InChIInChI=1S/C7H13N3/c8-6-3-1-5(2-4-6)7(9)10/h1,3,5,7-8H,2,4,9-10H2/b8-6-
InChIKeyOHCHLWXIXCXWEO-VURMDHGXSA-N
XLogP0.22
TPSA75.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-Fluoro-2-imino-6-methylcyclohex-3-en-1-amine
CID 91117964
Cyclohex-2-en-1-ylmethanediamine
CID 67816641
(1S,4R)-4-(aminomethyl)cyclohex-2-ene-1-carboximidamide
CID 89721776
5-Iminocyclohex-3-ene-1-carboximidamide
CID 91208779
2-Iminocyclohex-3-en-1-amine
CID 91537045
4-Imino-5,6-dimethylcyclohex-2-en-1-amine
CID 123143860
1-(5-Imino-6-methylcyclohex-3-en-1-yl)ethanamine
CID 123217836
4-Iminocyclohex-2-en-1-amine
CID 123227294
(4-Propyliminocyclohex-2-en-1-yl)methanamine
CID 123339384
(4-Butyliminocyclohex-2-en-1-yl)methanamine
CID 123602996
(4-Methyliminocyclohex-2-en-1-yl)methanamine
CID 123703590
1-Cyclobut-2-en-1-yl-1-iminopropan-2-amine
CID 130412839

Frequently Asked Questions

What is the IUPAC name of (4-iminocyclohex-2-en-1-yl)methanediamine?
The IUPAC name of (4-iminocyclohex-2-en-1-yl)methanediamine (CID 123494371) is (4-iminocyclohex-2-en-1-yl)methanediamine.
What is the SMILES notation for (4-iminocyclohex-2-en-1-yl)methanediamine?
The canonical SMILES for (4-iminocyclohex-2-en-1-yl)methanediamine is [H]/N=C1/C=CC(C(N)N)CC1.
What is the InChIKey of (4-iminocyclohex-2-en-1-yl)methanediamine?
The InChIKey is OHCHLWXIXCXWEO-VURMDHGXSA-N. The full InChI is InChI=1S/C7H13N3/c8-6-3-1-5(2-4-6)7(9)10/h1,3,5,7-8H,2,4,9-10H2/b8-6-.
What are the key properties of (4-iminocyclohex-2-en-1-yl)methanediamine?
(4-iminocyclohex-2-en-1-yl)methanediamine has a molecular weight of 139.20 g/mol, XLogP of 0.22, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iminocyclohex-2-en-1-yl)methanediamine is sourced from PubChem (CID 123494371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).