2-[cyclopropyl(3-methylbutyl)amino]cycloheptane-1-carbonitrile

C16H28N2 — CID 78974231

IUPAC2-[cyclopropyl(3-methylbutyl)amino]cycloheptane-1-carbonitrile
SMILESCC(C)CCN(C1CC1)C1CCCCCC1C#N
InChIInChI=1S/C16H28N2/c1-13(2)10-11-18(15-8-9-15)16-7-5-3-4-6-14(16)12-17/h13-16H,3-11H2,1-2H3
InChIKeyYXUAAPPDQJZAJM-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.97
Rot. Bonds5

About 2-[cyclopropyl(3-methylbutyl)amino]cycloheptane-1-carbonitrile

2-[cyclopropyl(3-methylbutyl)amino]cycloheptane-1-carbonitrile (PubChem CID 78974231) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 2-[cyclopropyl(3-methylbutyl)amino]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-[cyclopropyl(3-methylbutyl)amino]cycloheptane-1-carbonitrile
PubChem CID78974231
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name2-[cyclopropyl(3-methylbutyl)amino]cycloheptane-1-carbonitrile
SMILESCC(C)CCN(C1CC1)C1CCCCCC1C#N
InChIInChI=1S/C16H28N2/c1-13(2)10-11-18(15-8-9-15)16-7-5-3-4-6-14(16)12-17/h13-16H,3-11H2,1-2H3
InChIKeyYXUAAPPDQJZAJM-UHFFFAOYSA-N
XLogP3.97
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(3-methylbutyl)amino]cycloheptane-1-carbonitrile?
The IUPAC name of 2-[cyclopropyl(3-methylbutyl)amino]cycloheptane-1-carbonitrile (CID 78974231) is 2-[cyclopropyl(3-methylbutyl)amino]cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-[cyclopropyl(3-methylbutyl)amino]cycloheptane-1-carbonitrile?
The canonical SMILES for 2-[cyclopropyl(3-methylbutyl)amino]cycloheptane-1-carbonitrile is CC(C)CCN(C1CC1)C1CCCCCC1C#N.
What is the InChIKey of 2-[cyclopropyl(3-methylbutyl)amino]cycloheptane-1-carbonitrile?
The InChIKey is YXUAAPPDQJZAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-13(2)10-11-18(15-8-9-15)16-7-5-3-4-6-14(16)12-17/h13-16H,3-11H2,1-2H3.
What are the key properties of 2-[cyclopropyl(3-methylbutyl)amino]cycloheptane-1-carbonitrile?
2-[cyclopropyl(3-methylbutyl)amino]cycloheptane-1-carbonitrile has a molecular weight of 248.41 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(3-methylbutyl)amino]cycloheptane-1-carbonitrile is sourced from PubChem (CID 78974231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).