3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-propan-2-ylamino]propanenitrile

C16H21N3 — CID 54996677

IUPAC3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)Cc1ccc(C#CCN)cc1
InChIInChI=1S/C16H21N3/c1-14(2)19(12-4-11-18)13-16-8-6-15(7-9-16)5-3-10-17/h6-9,14H,4,10,12-13,17H2,1-2H3
InChIKeyDFCCPBGGWZYYIK-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.12
Rot. Bonds5

About 3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-propan-2-ylamino]propanenitrile

3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-propan-2-ylamino]propanenitrile (PubChem CID 54996677) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-propan-2-ylamino]propanenitrile
PubChem CID54996677
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)Cc1ccc(C#CCN)cc1
InChIInChI=1S/C16H21N3/c1-14(2)19(12-4-11-18)13-16-8-6-15(7-9-16)5-3-10-17/h6-9,14H,4,10,12-13,17H2,1-2H3
InChIKeyDFCCPBGGWZYYIK-UHFFFAOYSA-N
XLogP2.12
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-propan-2-ylamino]propanenitrile (CID 54996677) is 3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-propan-2-ylamino]propanenitrile is CC(C)N(CCC#N)Cc1ccc(C#CCN)cc1.
What is the InChIKey of 3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-propan-2-ylamino]propanenitrile?
The InChIKey is DFCCPBGGWZYYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-14(2)19(12-4-11-18)13-16-8-6-15(7-9-16)5-3-10-17/h6-9,14H,4,10,12-13,17H2,1-2H3.
What are the key properties of 3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-propan-2-ylamino]propanenitrile?
3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-propan-2-ylamino]propanenitrile has a molecular weight of 255.36 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 54996677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).