2-[(1-cyclopropylcyclopropyl)methylamino]-3-methylbenzonitrile

C15H18N2 — CID 114096032

IUPAC2-[(1-cyclopropylcyclopropyl)methylamino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NCC1(C2CC2)CC1
InChIInChI=1S/C15H18N2/c1-11-3-2-4-12(9-16)14(11)17-10-15(7-8-15)13-5-6-13/h2-4,13,17H,5-8,10H2,1H3
InChIKeyYJQGMJABYJVJQW-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.47
Rot. Bonds4

About 2-[(1-cyclopropylcyclopropyl)methylamino]-3-methylbenzonitrile

2-[(1-cyclopropylcyclopropyl)methylamino]-3-methylbenzonitrile (PubChem CID 114096032) has the molecular formula C15H18N2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-[(1-cyclopropylcyclopropyl)methylamino]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[(1-cyclopropylcyclopropyl)methylamino]-3-methylbenzonitrile
PubChem CID114096032
Molecular FormulaC15H18N2
Molecular Weight226.32 g/mol
Exact Mass226.15
IUPAC Name2-[(1-cyclopropylcyclopropyl)methylamino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NCC1(C2CC2)CC1
InChIInChI=1S/C15H18N2/c1-11-3-2-4-12(9-16)14(11)17-10-15(7-8-15)13-5-6-13/h2-4,13,17H,5-8,10H2,1H3
InChIKeyYJQGMJABYJVJQW-UHFFFAOYSA-N
XLogP3.47
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropylcyclopropyl)methylamino]-3-methylbenzonitrile?
The IUPAC name of 2-[(1-cyclopropylcyclopropyl)methylamino]-3-methylbenzonitrile (CID 114096032) is 2-[(1-cyclopropylcyclopropyl)methylamino]-3-methylbenzonitrile.
What is the SMILES notation for 2-[(1-cyclopropylcyclopropyl)methylamino]-3-methylbenzonitrile?
The canonical SMILES for 2-[(1-cyclopropylcyclopropyl)methylamino]-3-methylbenzonitrile is Cc1cccc(C#N)c1NCC1(C2CC2)CC1.
What is the InChIKey of 2-[(1-cyclopropylcyclopropyl)methylamino]-3-methylbenzonitrile?
The InChIKey is YJQGMJABYJVJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2/c1-11-3-2-4-12(9-16)14(11)17-10-15(7-8-15)13-5-6-13/h2-4,13,17H,5-8,10H2,1H3.
What are the key properties of 2-[(1-cyclopropylcyclopropyl)methylamino]-3-methylbenzonitrile?
2-[(1-cyclopropylcyclopropyl)methylamino]-3-methylbenzonitrile has a molecular weight of 226.32 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropylcyclopropyl)methylamino]-3-methylbenzonitrile is sourced from PubChem (CID 114096032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).