2-[1-[[(2-aminophenyl)methyl-propylamino]methyl]cyclopropyl]acetonitrile

C16H23N3 — CID 65497990

IUPAC2-[1-[[(2-aminophenyl)methyl-propylamino]methyl]cyclopropyl]acetonitrile
SMILESCCCN(Cc1ccccc1N)CC1(CC#N)CC1
InChIInChI=1S/C16H23N3/c1-2-11-19(13-16(7-8-16)9-10-17)12-14-5-3-4-6-15(14)18/h3-6H,2,7-9,11-13,18H2,1H3
InChIKeyTYRDOSGXFROCNS-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.17
Rot. Bonds7

About 2-[1-[[(2-aminophenyl)methyl-propylamino]methyl]cyclopropyl]acetonitrile

2-[1-[[(2-aminophenyl)methyl-propylamino]methyl]cyclopropyl]acetonitrile (PubChem CID 65497990) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-[1-[[(2-aminophenyl)methyl-propylamino]methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[[(2-aminophenyl)methyl-propylamino]methyl]cyclopropyl]acetonitrile
PubChem CID65497990
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name2-[1-[[(2-aminophenyl)methyl-propylamino]methyl]cyclopropyl]acetonitrile
SMILESCCCN(Cc1ccccc1N)CC1(CC#N)CC1
InChIInChI=1S/C16H23N3/c1-2-11-19(13-16(7-8-16)9-10-17)12-14-5-3-4-6-15(14)18/h3-6H,2,7-9,11-13,18H2,1H3
InChIKeyTYRDOSGXFROCNS-UHFFFAOYSA-N
XLogP3.17
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(2-aminophenyl)methyl-propylamino]methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[[(2-aminophenyl)methyl-propylamino]methyl]cyclopropyl]acetonitrile (CID 65497990) is 2-[1-[[(2-aminophenyl)methyl-propylamino]methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[[(2-aminophenyl)methyl-propylamino]methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[[(2-aminophenyl)methyl-propylamino]methyl]cyclopropyl]acetonitrile is CCCN(Cc1ccccc1N)CC1(CC#N)CC1.
What is the InChIKey of 2-[1-[[(2-aminophenyl)methyl-propylamino]methyl]cyclopropyl]acetonitrile?
The InChIKey is TYRDOSGXFROCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-2-11-19(13-16(7-8-16)9-10-17)12-14-5-3-4-6-15(14)18/h3-6H,2,7-9,11-13,18H2,1H3.
What are the key properties of 2-[1-[[(2-aminophenyl)methyl-propylamino]methyl]cyclopropyl]acetonitrile?
2-[1-[[(2-aminophenyl)methyl-propylamino]methyl]cyclopropyl]acetonitrile has a molecular weight of 257.38 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(2-aminophenyl)methyl-propylamino]methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65497990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).