2-N-pent-4-ynylbenzene-1,2-diamine

C11H14N2 — CID 175575608

IUPAC2-N-pent-4-ynylbenzene-1,2-diamine
SMILESC#CCCCNc1ccccc1N
InChIInChI=1S/C11H14N2/c1-2-3-6-9-13-11-8-5-4-7-10(11)12/h1,4-5,7-8,13H,3,6,9,12H2
InChIKeyUOFOCCLHOXIMLT-UHFFFAOYSA-N
MW174.25 g/mol
LogP2.09
Rot. Bonds4

About 2-N-pent-4-ynylbenzene-1,2-diamine

2-N-pent-4-ynylbenzene-1,2-diamine (PubChem CID 175575608) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 2-N-pent-4-ynylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-pent-4-ynylbenzene-1,2-diamine
PubChem CID175575608
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name2-N-pent-4-ynylbenzene-1,2-diamine
SMILESC#CCCCNc1ccccc1N
InChIInChI=1S/C11H14N2/c1-2-3-6-9-13-11-8-5-4-7-10(11)12/h1,4-5,7-8,13H,3,6,9,12H2
InChIKeyUOFOCCLHOXIMLT-UHFFFAOYSA-N
XLogP2.09
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine
CID 106426214
4-N-hex-5-ynylpyridine-3,4-diamine
CID 106215733
2-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
CID 63981409
2-(2-aminoanilino)ethanethiol
CID 10773435
2-N-(3-methylsulfonylpropyl)benzene-1,2-diamine
CID 18334911
3-fluoro-2-methyl-N-pent-4-ynylaniline
CID 115872054
3-bromo-2-chloro-N-pent-4-ynylaniline
CID 130638111
ethane;2-N-propylbenzene-1,2-diamine
CID 91196578
N-pent-4-ynyl-5,6,7,8-tetrahydronaphthalen-1-amine
CID 115871884
2-bromo-6-(pent-4-ynylamino)benzonitrile
CID 106222278
N-hex-5-ynylaniline
CID 166956597
2-N-but-3-enylbenzene-1,2-diamine
CID 15062875

Frequently Asked Questions

What is the IUPAC name of 2-N-pent-4-ynylbenzene-1,2-diamine?
The IUPAC name of 2-N-pent-4-ynylbenzene-1,2-diamine (CID 175575608) is 2-N-pent-4-ynylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-pent-4-ynylbenzene-1,2-diamine?
The canonical SMILES for 2-N-pent-4-ynylbenzene-1,2-diamine is C#CCCCNc1ccccc1N.
What is the InChIKey of 2-N-pent-4-ynylbenzene-1,2-diamine?
The InChIKey is UOFOCCLHOXIMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2/c1-2-3-6-9-13-11-8-5-4-7-10(11)12/h1,4-5,7-8,13H,3,6,9,12H2.
What are the key properties of 2-N-pent-4-ynylbenzene-1,2-diamine?
2-N-pent-4-ynylbenzene-1,2-diamine has a molecular weight of 174.25 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-pent-4-ynylbenzene-1,2-diamine is sourced from PubChem (CID 175575608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).