4-prop-1-ynylbenzene-1,2-diamine

C9H10N2 — CID 129073415

IUPAC4-prop-1-ynylbenzene-1,2-diamine
SMILESCC#Cc1ccc(N)c(N)c1
InChIInChI=1S/C9H10N2/c1-2-3-7-4-5-8(10)9(11)6-7/h4-6H,10-11H2,1H3
InChIKeyLXCHBPYHHHMXNN-UHFFFAOYSA-N
MW146.19 g/mol
LogP1.22
Rot. Bonds

About 4-prop-1-ynylbenzene-1,2-diamine

4-prop-1-ynylbenzene-1,2-diamine (PubChem CID 129073415) has the molecular formula C9H10N2 and a molecular weight of 146.19 g/mol. Its IUPAC name is 4-prop-1-ynylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-prop-1-ynylbenzene-1,2-diamine
PubChem CID129073415
Molecular FormulaC9H10N2
Molecular Weight146.19 g/mol
Exact Mass146.08
IUPAC Name4-prop-1-ynylbenzene-1,2-diamine
SMILESCC#Cc1ccc(N)c(N)c1
InChIInChI=1S/C9H10N2/c1-2-3-7-4-5-8(10)9(11)6-7/h4-6H,10-11H2,1H3
InChIKeyLXCHBPYHHHMXNN-UHFFFAOYSA-N
XLogP1.22
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-prop-1-ynylbenzene-1,2-diamine?
The IUPAC name of 4-prop-1-ynylbenzene-1,2-diamine (CID 129073415) is 4-prop-1-ynylbenzene-1,2-diamine.
What is the SMILES notation for 4-prop-1-ynylbenzene-1,2-diamine?
The canonical SMILES for 4-prop-1-ynylbenzene-1,2-diamine is CC#Cc1ccc(N)c(N)c1.
What is the InChIKey of 4-prop-1-ynylbenzene-1,2-diamine?
The InChIKey is LXCHBPYHHHMXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2/c1-2-3-7-4-5-8(10)9(11)6-7/h4-6H,10-11H2,1H3.
What are the key properties of 4-prop-1-ynylbenzene-1,2-diamine?
4-prop-1-ynylbenzene-1,2-diamine has a molecular weight of 146.19 g/mol, XLogP of 1.22, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-1-ynylbenzene-1,2-diamine is sourced from PubChem (CID 129073415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).