3-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanenitrile

C14H18N2O — CID 28728583

IUPAC3-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanenitrile
SMILESCOc1ccc2c(c1)CCC[C@H]2NCCC#N
InChIInChI=1S/C14H18N2O/c1-17-12-6-7-13-11(10-12)4-2-5-14(13)16-9-3-8-15/h6-7,10,14,16H,2-5,9H2,1H3/t14-/m1/s1
InChIKeyKNDXZSVXOIWQFL-CQSZACIVSA-N
MW230.31 g/mol
LogP2.58
Rot. Bonds4

About 3-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanenitrile

3-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanenitrile (PubChem CID 28728583) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanenitrile
PubChem CID28728583
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name3-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanenitrile
SMILESCOc1ccc2c(c1)CCC[C@H]2NCCC#N
InChIInChI=1S/C14H18N2O/c1-17-12-6-7-13-11(10-12)4-2-5-14(13)16-9-3-8-15/h6-7,10,14,16H,2-5,9H2,1H3/t14-/m1/s1
InChIKeyKNDXZSVXOIWQFL-CQSZACIVSA-N
XLogP2.58
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]ethanol
CID 3016750
3-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-1-ol
CID 43206577
6-methoxy-N-(5-methylhexyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115324453
methyl 4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate
CID 60782387
6-methoxy-N-(2-methoxy-2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115728733
3-[[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]pentan-3-ol
CID 65105549
6-methoxy-N-(2-thiomorpholin-4-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 103783282
3-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2,2-dimethylpropan-1-ol
CID 115359037
6-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 104628924
1-cyclopropyl-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]ethanol
CID 55172738
4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3,3-dimethylbutan-1-ol
CID 103787626
6-methoxy-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 80685808

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanenitrile?
The IUPAC name of 3-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanenitrile (CID 28728583) is 3-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanenitrile.
What is the SMILES notation for 3-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanenitrile?
The canonical SMILES for 3-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanenitrile is COc1ccc2c(c1)CCC[C@H]2NCCC#N.
What is the InChIKey of 3-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanenitrile?
The InChIKey is KNDXZSVXOIWQFL-CQSZACIVSA-N. The full InChI is InChI=1S/C14H18N2O/c1-17-12-6-7-13-11(10-12)4-2-5-14(13)16-9-3-8-15/h6-7,10,14,16H,2-5,9H2,1H3/t14-/m1/s1.
What are the key properties of 3-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanenitrile?
3-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanenitrile has a molecular weight of 230.31 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanenitrile is sourced from PubChem (CID 28728583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).