2-methyl-3-(4-methylazepan-1-yl)-2-(propan-2-ylamino)propanenitrile

C14H27N3 — CID 63622300

IUPAC2-methyl-3-(4-methylazepan-1-yl)-2-(propan-2-ylamino)propanenitrile
SMILESCC1CCCN(CC(C)(C#N)NC(C)C)CC1
InChIInChI=1S/C14H27N3/c1-12(2)16-14(4,10-15)11-17-8-5-6-13(3)7-9-17/h12-13,16H,5-9,11H2,1-4H3
InChIKeyNSMJGCNANPHJMR-UHFFFAOYSA-N
MW237.39 g/mol
LogP2.39
Rot. Bonds4

About 2-methyl-3-(4-methylazepan-1-yl)-2-(propan-2-ylamino)propanenitrile

2-methyl-3-(4-methylazepan-1-yl)-2-(propan-2-ylamino)propanenitrile (PubChem CID 63622300) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 2-methyl-3-(4-methylazepan-1-yl)-2-(propan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name2-methyl-3-(4-methylazepan-1-yl)-2-(propan-2-ylamino)propanenitrile
PubChem CID63622300
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name2-methyl-3-(4-methylazepan-1-yl)-2-(propan-2-ylamino)propanenitrile
SMILESCC1CCCN(CC(C)(C#N)NC(C)C)CC1
InChIInChI=1S/C14H27N3/c1-12(2)16-14(4,10-15)11-17-8-5-6-13(3)7-9-17/h12-13,16H,5-9,11H2,1-4H3
InChIKeyNSMJGCNANPHJMR-UHFFFAOYSA-N
XLogP2.39
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methylazepan-1-yl)-2-(propan-2-ylamino)propanenitrile?
The IUPAC name of 2-methyl-3-(4-methylazepan-1-yl)-2-(propan-2-ylamino)propanenitrile (CID 63622300) is 2-methyl-3-(4-methylazepan-1-yl)-2-(propan-2-ylamino)propanenitrile.
What is the SMILES notation for 2-methyl-3-(4-methylazepan-1-yl)-2-(propan-2-ylamino)propanenitrile?
The canonical SMILES for 2-methyl-3-(4-methylazepan-1-yl)-2-(propan-2-ylamino)propanenitrile is CC1CCCN(CC(C)(C#N)NC(C)C)CC1.
What is the InChIKey of 2-methyl-3-(4-methylazepan-1-yl)-2-(propan-2-ylamino)propanenitrile?
The InChIKey is NSMJGCNANPHJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3/c1-12(2)16-14(4,10-15)11-17-8-5-6-13(3)7-9-17/h12-13,16H,5-9,11H2,1-4H3.
What are the key properties of 2-methyl-3-(4-methylazepan-1-yl)-2-(propan-2-ylamino)propanenitrile?
2-methyl-3-(4-methylazepan-1-yl)-2-(propan-2-ylamino)propanenitrile has a molecular weight of 237.39 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methylazepan-1-yl)-2-(propan-2-ylamino)propanenitrile is sourced from PubChem (CID 63622300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).