2-(1-propan-2-yl-1,4-diazepan-5-yl)acetonitrile

C10H19N3 — CID 177038211

IUPAC2-(1-propan-2-yl-1,4-diazepan-5-yl)acetonitrile
SMILESCC(C)N1CCNC(CC#N)CC1
InChIInChI=1S/C10H19N3/c1-9(2)13-7-4-10(3-5-11)12-6-8-13/h9-10,12H,3-4,6-8H2,1-2H3
InChIKeyJCGJBNKYXSHUCR-UHFFFAOYSA-N
MW181.28 g/mol
LogP0.97
Rot. Bonds2

About 2-(1-propan-2-yl-1,4-diazepan-5-yl)acetonitrile

2-(1-propan-2-yl-1,4-diazepan-5-yl)acetonitrile (PubChem CID 177038211) has the molecular formula C10H19N3 and a molecular weight of 181.28 g/mol. Its IUPAC name is 2-(1-propan-2-yl-1,4-diazepan-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-propan-2-yl-1,4-diazepan-5-yl)acetonitrile
PubChem CID177038211
Molecular FormulaC10H19N3
Molecular Weight181.28 g/mol
Exact Mass181.16
IUPAC Name2-(1-propan-2-yl-1,4-diazepan-5-yl)acetonitrile
SMILESCC(C)N1CCNC(CC#N)CC1
InChIInChI=1S/C10H19N3/c1-9(2)13-7-4-10(3-5-11)12-6-8-13/h9-10,12H,3-4,6-8H2,1-2H3
InChIKeyJCGJBNKYXSHUCR-UHFFFAOYSA-N
XLogP0.97
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-propan-2-yl-1,4-diazepan-5-yl)acetonitrile?
The IUPAC name of 2-(1-propan-2-yl-1,4-diazepan-5-yl)acetonitrile (CID 177038211) is 2-(1-propan-2-yl-1,4-diazepan-5-yl)acetonitrile.
What is the SMILES notation for 2-(1-propan-2-yl-1,4-diazepan-5-yl)acetonitrile?
The canonical SMILES for 2-(1-propan-2-yl-1,4-diazepan-5-yl)acetonitrile is CC(C)N1CCNC(CC#N)CC1.
What is the InChIKey of 2-(1-propan-2-yl-1,4-diazepan-5-yl)acetonitrile?
The InChIKey is JCGJBNKYXSHUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3/c1-9(2)13-7-4-10(3-5-11)12-6-8-13/h9-10,12H,3-4,6-8H2,1-2H3.
What are the key properties of 2-(1-propan-2-yl-1,4-diazepan-5-yl)acetonitrile?
2-(1-propan-2-yl-1,4-diazepan-5-yl)acetonitrile has a molecular weight of 181.28 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propan-2-yl-1,4-diazepan-5-yl)acetonitrile is sourced from PubChem (CID 177038211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).