2-[(3-methyl-2-propan-2-ylbutyl)amino]cycloheptane-1-carbonitrile

C16H30N2 — CID 102905558

IUPAC2-[(3-methyl-2-propan-2-ylbutyl)amino]cycloheptane-1-carbonitrile
SMILESCC(C)C(CNC1CCCCCC1C#N)C(C)C
InChIInChI=1S/C16H30N2/c1-12(2)15(13(3)4)11-18-16-9-7-5-6-8-14(16)10-17/h12-16,18H,5-9,11H2,1-4H3
InChIKeyRHRJMKXNWFWYCD-UHFFFAOYSA-N
MW250.43 g/mol
LogP3.98
Rot. Bonds5

About 2-[(3-methyl-2-propan-2-ylbutyl)amino]cycloheptane-1-carbonitrile

2-[(3-methyl-2-propan-2-ylbutyl)amino]cycloheptane-1-carbonitrile (PubChem CID 102905558) has the molecular formula C16H30N2 and a molecular weight of 250.43 g/mol. Its IUPAC name is 2-[(3-methyl-2-propan-2-ylbutyl)amino]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-[(3-methyl-2-propan-2-ylbutyl)amino]cycloheptane-1-carbonitrile
PubChem CID102905558
Molecular FormulaC16H30N2
Molecular Weight250.43 g/mol
Exact Mass250.24
IUPAC Name2-[(3-methyl-2-propan-2-ylbutyl)amino]cycloheptane-1-carbonitrile
SMILESCC(C)C(CNC1CCCCCC1C#N)C(C)C
InChIInChI=1S/C16H30N2/c1-12(2)15(13(3)4)11-18-16-9-7-5-6-8-14(16)10-17/h12-16,18H,5-9,11H2,1-4H3
InChIKeyRHRJMKXNWFWYCD-UHFFFAOYSA-N
XLogP3.98
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-2-propan-2-ylbutyl)amino]cycloheptane-1-carbonitrile?
The IUPAC name of 2-[(3-methyl-2-propan-2-ylbutyl)amino]cycloheptane-1-carbonitrile (CID 102905558) is 2-[(3-methyl-2-propan-2-ylbutyl)amino]cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-[(3-methyl-2-propan-2-ylbutyl)amino]cycloheptane-1-carbonitrile?
The canonical SMILES for 2-[(3-methyl-2-propan-2-ylbutyl)amino]cycloheptane-1-carbonitrile is CC(C)C(CNC1CCCCCC1C#N)C(C)C.
What is the InChIKey of 2-[(3-methyl-2-propan-2-ylbutyl)amino]cycloheptane-1-carbonitrile?
The InChIKey is RHRJMKXNWFWYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2/c1-12(2)15(13(3)4)11-18-16-9-7-5-6-8-14(16)10-17/h12-16,18H,5-9,11H2,1-4H3.
What are the key properties of 2-[(3-methyl-2-propan-2-ylbutyl)amino]cycloheptane-1-carbonitrile?
2-[(3-methyl-2-propan-2-ylbutyl)amino]cycloheptane-1-carbonitrile has a molecular weight of 250.43 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-2-propan-2-ylbutyl)amino]cycloheptane-1-carbonitrile is sourced from PubChem (CID 102905558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).