3-N,3-N-bis(prop-2-enyl)benzene-1,3-diamine

C12H16N2 — CID 70485777

IUPAC3-N,3-N-bis(prop-2-enyl)benzene-1,3-diamine
SMILESC=CCN(CC=C)c1cccc(N)c1
InChIInChI=1S/C12H16N2/c1-3-8-14(9-4-2)12-7-5-6-11(13)10-12/h3-7,10H,1-2,8-9,13H2
InChIKeyLTRPESMVWINMPR-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.45
Rot. Bonds5

About 3-N,3-N-bis(prop-2-enyl)benzene-1,3-diamine

3-N,3-N-bis(prop-2-enyl)benzene-1,3-diamine (PubChem CID 70485777) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 3-N,3-N-bis(prop-2-enyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N,3-N-bis(prop-2-enyl)benzene-1,3-diamine
PubChem CID70485777
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name3-N,3-N-bis(prop-2-enyl)benzene-1,3-diamine
SMILESC=CCN(CC=C)c1cccc(N)c1
InChIInChI=1S/C12H16N2/c1-3-8-14(9-4-2)12-7-5-6-11(13)10-12/h3-7,10H,1-2,8-9,13H2
InChIKeyLTRPESMVWINMPR-UHFFFAOYSA-N
XLogP2.45
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-bis(prop-2-enyl)benzene-1,3-diamine?
The IUPAC name of 3-N,3-N-bis(prop-2-enyl)benzene-1,3-diamine (CID 70485777) is 3-N,3-N-bis(prop-2-enyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N,3-N-bis(prop-2-enyl)benzene-1,3-diamine?
The canonical SMILES for 3-N,3-N-bis(prop-2-enyl)benzene-1,3-diamine is C=CCN(CC=C)c1cccc(N)c1.
What is the InChIKey of 3-N,3-N-bis(prop-2-enyl)benzene-1,3-diamine?
The InChIKey is LTRPESMVWINMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-3-8-14(9-4-2)12-7-5-6-11(13)10-12/h3-7,10H,1-2,8-9,13H2.
What are the key properties of 3-N,3-N-bis(prop-2-enyl)benzene-1,3-diamine?
3-N,3-N-bis(prop-2-enyl)benzene-1,3-diamine has a molecular weight of 188.27 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-bis(prop-2-enyl)benzene-1,3-diamine is sourced from PubChem (CID 70485777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).