2-(4-methoxybutan-2-ylamino)cycloheptane-1-carbonitrile

C13H24N2O — CID 64605253

IUPAC2-(4-methoxybutan-2-ylamino)cycloheptane-1-carbonitrile
SMILESCOCCC(C)NC1CCCCCC1C#N
InChIInChI=1S/C13H24N2O/c1-11(8-9-16-2)15-13-7-5-3-4-6-12(13)10-14/h11-13,15H,3-9H2,1-2H3
InChIKeyUNSIBHZRJYCPBO-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.47
Rot. Bonds5

About 2-(4-methoxybutan-2-ylamino)cycloheptane-1-carbonitrile

2-(4-methoxybutan-2-ylamino)cycloheptane-1-carbonitrile (PubChem CID 64605253) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 2-(4-methoxybutan-2-ylamino)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(4-methoxybutan-2-ylamino)cycloheptane-1-carbonitrile
PubChem CID64605253
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name2-(4-methoxybutan-2-ylamino)cycloheptane-1-carbonitrile
SMILESCOCCC(C)NC1CCCCCC1C#N
InChIInChI=1S/C13H24N2O/c1-11(8-9-16-2)15-13-7-5-3-4-6-12(13)10-14/h11-13,15H,3-9H2,1-2H3
InChIKeyUNSIBHZRJYCPBO-UHFFFAOYSA-N
XLogP2.47
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-methoxypropan-2-ylamino)cyclopentane-1-carbonitrile
CID 62741099
2-[(1-methoxy-3-methylbutan-2-yl)amino]cycloheptane-1-carbonitrile
CID 65049555
2-(1-ethoxypropan-2-ylamino)cycloheptane-1-carbonitrile
CID 62742631
2-[4-(dimethylamino)butan-2-ylamino]cyclopentane-1-carbonitrile
CID 62741710
cis-(1S,2S)-2-[[(2S)-butan-2-yl]amino]cyclopentane-1-carbonitrile
CID 129368082
2-(octan-2-ylamino)cyclopentane-1-carbonitrile
CID 62743523
2-[(1-hydroxy-3-methoxypropan-2-yl)amino]cyclohexane-1-carbonitrile
CID 106190343
2-[5-(diethylamino)pentan-2-ylamino]cyclohexane-1-carbonitrile
CID 62741280
[2-(4-methoxybutan-2-ylamino)cyclohexyl]methanol
CID 115722501
2-(3-methylbutan-2-ylamino)cycloheptane-1-carbonitrile
CID 62743028
cis-(1S,2S)-2-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 94580452
trans-(1R,2S)-2-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 94580454

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxybutan-2-ylamino)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(4-methoxybutan-2-ylamino)cycloheptane-1-carbonitrile (CID 64605253) is 2-(4-methoxybutan-2-ylamino)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(4-methoxybutan-2-ylamino)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(4-methoxybutan-2-ylamino)cycloheptane-1-carbonitrile is COCCC(C)NC1CCCCCC1C#N.
What is the InChIKey of 2-(4-methoxybutan-2-ylamino)cycloheptane-1-carbonitrile?
The InChIKey is UNSIBHZRJYCPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-11(8-9-16-2)15-13-7-5-3-4-6-12(13)10-14/h11-13,15H,3-9H2,1-2H3.
What are the key properties of 2-(4-methoxybutan-2-ylamino)cycloheptane-1-carbonitrile?
2-(4-methoxybutan-2-ylamino)cycloheptane-1-carbonitrile has a molecular weight of 224.35 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybutan-2-ylamino)cycloheptane-1-carbonitrile is sourced from PubChem (CID 64605253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).