1-pyridin-4-ylhept-5-yn-3-amine

C12H16N2 — CID 105112690

IUPAC1-pyridin-4-ylhept-5-yn-3-amine
SMILESCC#CCC(N)CCc1ccncc1
InChIInChI=1S/C12H16N2/c1-2-3-4-12(13)6-5-11-7-9-14-10-8-11/h7-10,12H,4-6,13H2,1H3
InChIKeyWONRTQSIEBZTTQ-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.75
Rot. Bonds4

About 1-pyridin-4-ylhept-5-yn-3-amine

1-pyridin-4-ylhept-5-yn-3-amine (PubChem CID 105112690) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 1-pyridin-4-ylhept-5-yn-3-amine.

Molecular Properties

Compound Name1-pyridin-4-ylhept-5-yn-3-amine
PubChem CID105112690
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name1-pyridin-4-ylhept-5-yn-3-amine
SMILESCC#CCC(N)CCc1ccncc1
InChIInChI=1S/C12H16N2/c1-2-3-4-12(13)6-5-11-7-9-14-10-8-11/h7-10,12H,4-6,13H2,1H3
InChIKeyWONRTQSIEBZTTQ-UHFFFAOYSA-N
XLogP1.75
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-pyridin-4-ylhexan-3-amine
CID 105080578
1-pyridin-4-ylhept-5-yn-2-amine
CID 104805272
1-pyridin-4-ylpent-3-yn-1-amine
CID 62311977
4-pyridin-4-ylbutan-2-amine;hydrobromide
CID 122657673
1-pyridin-4-ylhex-5-en-3-amine
CID 105108635
N-ethyl-1-pyridin-4-yloct-6-yn-3-amine
CID 105181542
1-(2-methylphenyl)-4-pyridin-4-ylbutan-2-amine
CID 105092013
N-methyl-1-pyridin-4-ylhex-4-yn-2-amine
CID 62551577
2-methyl-5-pyridin-4-ylpent-1-en-3-amine
CID 105163804
1-cyclohexyl-4-pyridin-4-ylbutan-2-amine
CID 105135881
N-methyl-1,5-dipyridin-4-ylpentan-3-amine
CID 11253852
4-(3,7-dimethyloctyl)pyridine
CID 139896876

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-4-ylhept-5-yn-3-amine?
The IUPAC name of 1-pyridin-4-ylhept-5-yn-3-amine (CID 105112690) is 1-pyridin-4-ylhept-5-yn-3-amine.
What is the SMILES notation for 1-pyridin-4-ylhept-5-yn-3-amine?
The canonical SMILES for 1-pyridin-4-ylhept-5-yn-3-amine is CC#CCC(N)CCc1ccncc1.
What is the InChIKey of 1-pyridin-4-ylhept-5-yn-3-amine?
The InChIKey is WONRTQSIEBZTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-2-3-4-12(13)6-5-11-7-9-14-10-8-11/h7-10,12H,4-6,13H2,1H3.
What are the key properties of 1-pyridin-4-ylhept-5-yn-3-amine?
1-pyridin-4-ylhept-5-yn-3-amine has a molecular weight of 188.27 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-4-ylhept-5-yn-3-amine is sourced from PubChem (CID 105112690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).