3,5-diamino-5,6,7,8-tetrahydronaphthalene-1-carbonitrile

C11H13N3 — CID 130044058

IUPAC3,5-diamino-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
SMILESN#Cc1cc(N)cc2c1CCCC2N
InChIInChI=1S/C11H13N3/c12-6-7-4-8(13)5-10-9(7)2-1-3-11(10)14/h4-5,11H,1-3,13-14H2
InChIKeyMTHZNQVSXIJMAY-UHFFFAOYSA-N
MW187.25 g/mol
LogP1.48
Rot. Bonds

About 3,5-diamino-5,6,7,8-tetrahydronaphthalene-1-carbonitrile

3,5-diamino-5,6,7,8-tetrahydronaphthalene-1-carbonitrile (PubChem CID 130044058) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 3,5-diamino-5,6,7,8-tetrahydronaphthalene-1-carbonitrile.

Molecular Properties

Compound Name3,5-diamino-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
PubChem CID130044058
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name3,5-diamino-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
SMILESN#Cc1cc(N)cc2c1CCCC2N
InChIInChI=1S/C11H13N3/c12-6-7-4-8(13)5-10-9(7)2-1-3-11(10)14/h4-5,11H,1-3,13-14H2
InChIKeyMTHZNQVSXIJMAY-UHFFFAOYSA-N
XLogP1.48
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-amino-2,3-dihydro-1H-indene-4,6-dicarbonitrile
CID 130631178
(1R)-1-amino-6-hydroxy-2,3-dihydro-1H-indene-4-carbonitrile
CID 130691990
(4R)-4,6-diamino-3,4-dihydro-2H-chromene-8-carbonitrile
CID 130665310
(8R)-4,8-diamino-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
CID 130631682
1,2,3,4-tetrahydronaphthalene-1,7-diamine
CID 21256693
(1R)-4-fluoro-2,3-dihydro-1H-indene-1,6-diamine
CID 55275275
(1R)-1,2,3,4-tetrahydronaphthalene-1,7-diamine
CID 55277801
(3R)-3-amino-7-methyl-2,3-dihydro-1H-indene-5-carbonitrile
CID 131020030
(1S)-5,7-dichloro-1,2,3,4-tetrahydronaphthalen-1-amine
CID 51441576
(1S)-7-fluoro-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 131365388
(1R)-5-fluoro-6-methyl-1,2,3,4-tetrahydronaphthalene-1,7-diamine
CID 55275890
5,7-dichloro-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
CID 71432271

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
The IUPAC name of 3,5-diamino-5,6,7,8-tetrahydronaphthalene-1-carbonitrile (CID 130044058) is 3,5-diamino-5,6,7,8-tetrahydronaphthalene-1-carbonitrile.
What is the SMILES notation for 3,5-diamino-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
The canonical SMILES for 3,5-diamino-5,6,7,8-tetrahydronaphthalene-1-carbonitrile is N#Cc1cc(N)cc2c1CCCC2N.
What is the InChIKey of 3,5-diamino-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
The InChIKey is MTHZNQVSXIJMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3/c12-6-7-4-8(13)5-10-9(7)2-1-3-11(10)14/h4-5,11H,1-3,13-14H2.
What are the key properties of 3,5-diamino-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
3,5-diamino-5,6,7,8-tetrahydronaphthalene-1-carbonitrile has a molecular weight of 187.25 g/mol, XLogP of 1.48, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-5,6,7,8-tetrahydronaphthalene-1-carbonitrile is sourced from PubChem (CID 130044058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).