2-[1-[[(3,5-dimethyl-1-adamantyl)amino]methyl]cyclopropyl]acetonitrile

C18H28N2 — CID 79998720

IUPAC2-[1-[[(3,5-dimethyl-1-adamantyl)amino]methyl]cyclopropyl]acetonitrile
SMILESCC12CC3CC(C)(C1)CC(NCC1(CC#N)CC1)(C3)C2
InChIInChI=1S/C18H28N2/c1-15-7-14-8-16(2,10-15)12-18(9-14,11-15)20-13-17(3-4-17)5-6-19/h14,20H,3-5,7-13H2,1-2H3
InChIKeyMFCTWTZUKOBTFQ-UHFFFAOYSA-N
MW272.44 g/mol
LogP4.02
Rot. Bonds4

About 2-[1-[[(3,5-dimethyl-1-adamantyl)amino]methyl]cyclopropyl]acetonitrile

2-[1-[[(3,5-dimethyl-1-adamantyl)amino]methyl]cyclopropyl]acetonitrile (PubChem CID 79998720) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 2-[1-[[(3,5-dimethyl-1-adamantyl)amino]methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[[(3,5-dimethyl-1-adamantyl)amino]methyl]cyclopropyl]acetonitrile
PubChem CID79998720
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name2-[1-[[(3,5-dimethyl-1-adamantyl)amino]methyl]cyclopropyl]acetonitrile
SMILESCC12CC3CC(C)(C1)CC(NCC1(CC#N)CC1)(C3)C2
InChIInChI=1S/C18H28N2/c1-15-7-14-8-16(2,10-15)12-18(9-14,11-15)20-13-17(3-4-17)5-6-19/h14,20H,3-5,7-13H2,1-2H3
InChIKeyMFCTWTZUKOBTFQ-UHFFFAOYSA-N
XLogP4.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(3,5-dimethyl-1-adamantyl)amino]methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[[(3,5-dimethyl-1-adamantyl)amino]methyl]cyclopropyl]acetonitrile (CID 79998720) is 2-[1-[[(3,5-dimethyl-1-adamantyl)amino]methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[[(3,5-dimethyl-1-adamantyl)amino]methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[[(3,5-dimethyl-1-adamantyl)amino]methyl]cyclopropyl]acetonitrile is CC12CC3CC(C)(C1)CC(NCC1(CC#N)CC1)(C3)C2.
What is the InChIKey of 2-[1-[[(3,5-dimethyl-1-adamantyl)amino]methyl]cyclopropyl]acetonitrile?
The InChIKey is MFCTWTZUKOBTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-15-7-14-8-16(2,10-15)12-18(9-14,11-15)20-13-17(3-4-17)5-6-19/h14,20H,3-5,7-13H2,1-2H3.
What are the key properties of 2-[1-[[(3,5-dimethyl-1-adamantyl)amino]methyl]cyclopropyl]acetonitrile?
2-[1-[[(3,5-dimethyl-1-adamantyl)amino]methyl]cyclopropyl]acetonitrile has a molecular weight of 272.44 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(3,5-dimethyl-1-adamantyl)amino]methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 79998720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).