3-(1-cyclopentylethenyl)-4-(methylamino)benzonitrile;N,N-dimethylmethanamine;propane

C21H35N3 — CID 142876809

IUPAC3-(1-cyclopentylethenyl)-4-(methylamino)benzonitrile;N,N-dimethylmethanamine;propane
SMILESC=C(c1cc(C#N)ccc1NC)C1CCCC1.CCC.CN(C)C
InChIInChI=1S/C15H18N2.C3H9N.C3H8/c1-11(13-5-3-4-6-13)14-9-12(10-16)7-8-15(14)17-2;1-4(2)3;1-3-2/h7-9,13,17H,1,3-6H2,2H3;1-3H3;3H2,1-2H3
InChIKeyBUHGHNFBAPZOFQ-UHFFFAOYSA-N
MW329.53 g/mol
LogP5.40
Rot. Bonds3

About 3-(1-cyclopentylethenyl)-4-(methylamino)benzonitrile;N,N-dimethylmethanamine;propane

3-(1-cyclopentylethenyl)-4-(methylamino)benzonitrile;N,N-dimethylmethanamine;propane (PubChem CID 142876809) has the molecular formula C21H35N3 and a molecular weight of 329.53 g/mol. Its IUPAC name is 3-(1-cyclopentylethenyl)-4-(methylamino)benzonitrile;N,N-dimethylmethanamine;propane.

Molecular Properties

Compound Name3-(1-cyclopentylethenyl)-4-(methylamino)benzonitrile;N,N-dimethylmethanamine;propane
PubChem CID142876809
Molecular FormulaC21H35N3
Molecular Weight329.53 g/mol
Exact Mass329.28
IUPAC Name3-(1-cyclopentylethenyl)-4-(methylamino)benzonitrile;N,N-dimethylmethanamine;propane
SMILESC=C(c1cc(C#N)ccc1NC)C1CCCC1.CCC.CN(C)C
InChIInChI=1S/C15H18N2.C3H9N.C3H8/c1-11(13-5-3-4-6-13)14-9-12(10-16)7-8-15(14)17-2;1-4(2)3;1-3-2/h7-9,13,17H,1,3-6H2,2H3;1-3H3;3H2,1-2H3
InChIKeyBUHGHNFBAPZOFQ-UHFFFAOYSA-N
XLogP5.40
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.53
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopentylethenyl)-4-(methylamino)benzonitrile;N,N-dimethylmethanamine;propane?
The IUPAC name of 3-(1-cyclopentylethenyl)-4-(methylamino)benzonitrile;N,N-dimethylmethanamine;propane (CID 142876809) is 3-(1-cyclopentylethenyl)-4-(methylamino)benzonitrile;N,N-dimethylmethanamine;propane.
What is the SMILES notation for 3-(1-cyclopentylethenyl)-4-(methylamino)benzonitrile;N,N-dimethylmethanamine;propane?
The canonical SMILES for 3-(1-cyclopentylethenyl)-4-(methylamino)benzonitrile;N,N-dimethylmethanamine;propane is C=C(c1cc(C#N)ccc1NC)C1CCCC1.CCC.CN(C)C.
What is the InChIKey of 3-(1-cyclopentylethenyl)-4-(methylamino)benzonitrile;N,N-dimethylmethanamine;propane?
The InChIKey is BUHGHNFBAPZOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2.C3H9N.C3H8/c1-11(13-5-3-4-6-13)14-9-12(10-16)7-8-15(14)17-2;1-4(2)3;1-3-2/h7-9,13,17H,1,3-6H2,2H3;1-3H3;3H2,1-2H3.
What are the key properties of 3-(1-cyclopentylethenyl)-4-(methylamino)benzonitrile;N,N-dimethylmethanamine;propane?
3-(1-cyclopentylethenyl)-4-(methylamino)benzonitrile;N,N-dimethylmethanamine;propane has a molecular weight of 329.53 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopentylethenyl)-4-(methylamino)benzonitrile;N,N-dimethylmethanamine;propane is sourced from PubChem (CID 142876809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).