ethane;N-ethylprop-1-en-2-amine;2-(3-methylcyclobuten-1-yl)-4-naphthalen-2-ylbenzonitrile

C31H40N2 — CID 142475755

IUPACethane;N-ethylprop-1-en-2-amine;2-(3-methylcyclobuten-1-yl)-4-naphthalen-2-ylbenzonitrile
SMILESC=C(C)NCC.CC.CC.CC1C=C(c2cc(-c3ccc4ccccc4c3)ccc2C#N)C1
InChIInChI=1S/C22H17N.C5H11N.2C2H6/c1-15-10-21(11-15)22-13-19(8-9-20(22)14-23)18-7-6-16-4-2-3-5-17(16)12-18;1-4-6-5(2)3;2*1-2/h2-10,12-13,15H,11H2,1H3;6H,2,4H2,1,3H3;2*1-2H3
InChIKeyZUNMHNLKUNSLST-UHFFFAOYSA-N
MW440.68 g/mol
LogP8.98
Rot. Bonds4

About ethane;N-ethylprop-1-en-2-amine;2-(3-methylcyclobuten-1-yl)-4-naphthalen-2-ylbenzonitrile

ethane;N-ethylprop-1-en-2-amine;2-(3-methylcyclobuten-1-yl)-4-naphthalen-2-ylbenzonitrile (PubChem CID 142475755) has the molecular formula C31H40N2 and a molecular weight of 440.68 g/mol. Its IUPAC name is ethane;N-ethylprop-1-en-2-amine;2-(3-methylcyclobuten-1-yl)-4-naphthalen-2-ylbenzonitrile.

Molecular Properties

Compound Nameethane;N-ethylprop-1-en-2-amine;2-(3-methylcyclobuten-1-yl)-4-naphthalen-2-ylbenzonitrile
PubChem CID142475755
Molecular FormulaC31H40N2
Molecular Weight440.68 g/mol
Exact Mass440.32
IUPAC Nameethane;N-ethylprop-1-en-2-amine;2-(3-methylcyclobuten-1-yl)-4-naphthalen-2-ylbenzonitrile
SMILESC=C(C)NCC.CC.CC.CC1C=C(c2cc(-c3ccc4ccccc4c3)ccc2C#N)C1
InChIInChI=1S/C22H17N.C5H11N.2C2H6/c1-15-10-21(11-15)22-13-19(8-9-20(22)14-23)18-7-6-16-4-2-3-5-17(16)12-18;1-4-6-5(2)3;2*1-2/h2-10,12-13,15H,11H2,1H3;6H,2,4H2,1,3H3;2*1-2H3
InChIKeyZUNMHNLKUNSLST-UHFFFAOYSA-N
XLogP8.98
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.68
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;N-ethylprop-1-en-2-amine;2-(3-methylcyclobuten-1-yl)-4-naphthalen-2-ylbenzonitrile?
The IUPAC name of ethane;N-ethylprop-1-en-2-amine;2-(3-methylcyclobuten-1-yl)-4-naphthalen-2-ylbenzonitrile (CID 142475755) is ethane;N-ethylprop-1-en-2-amine;2-(3-methylcyclobuten-1-yl)-4-naphthalen-2-ylbenzonitrile.
What is the SMILES notation for ethane;N-ethylprop-1-en-2-amine;2-(3-methylcyclobuten-1-yl)-4-naphthalen-2-ylbenzonitrile?
The canonical SMILES for ethane;N-ethylprop-1-en-2-amine;2-(3-methylcyclobuten-1-yl)-4-naphthalen-2-ylbenzonitrile is C=C(C)NCC.CC.CC.CC1C=C(c2cc(-c3ccc4ccccc4c3)ccc2C#N)C1.
What is the InChIKey of ethane;N-ethylprop-1-en-2-amine;2-(3-methylcyclobuten-1-yl)-4-naphthalen-2-ylbenzonitrile?
The InChIKey is ZUNMHNLKUNSLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N.C5H11N.2C2H6/c1-15-10-21(11-15)22-13-19(8-9-20(22)14-23)18-7-6-16-4-2-3-5-17(16)12-18;1-4-6-5(2)3;2*1-2/h2-10,12-13,15H,11H2,1H3;6H,2,4H2,1,3H3;2*1-2H3.
What are the key properties of ethane;N-ethylprop-1-en-2-amine;2-(3-methylcyclobuten-1-yl)-4-naphthalen-2-ylbenzonitrile?
ethane;N-ethylprop-1-en-2-amine;2-(3-methylcyclobuten-1-yl)-4-naphthalen-2-ylbenzonitrile has a molecular weight of 440.68 g/mol, XLogP of 8.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-ethylprop-1-en-2-amine;2-(3-methylcyclobuten-1-yl)-4-naphthalen-2-ylbenzonitrile is sourced from PubChem (CID 142475755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).