2-(4-amino-1-propan-2-ylazepan-4-yl)acetonitrile

C11H21N3 — CID 131375916

IUPAC2-(4-amino-1-propan-2-ylazepan-4-yl)acetonitrile
SMILESCC(C)N1CCCC(N)(CC#N)CC1
InChIInChI=1S/C11H21N3/c1-10(2)14-8-3-4-11(13,5-7-12)6-9-14/h10H,3-6,8-9,13H2,1-2H3
InChIKeyNFCVWTHDDHYPLB-UHFFFAOYSA-N
MW195.31 g/mol
LogP1.49
Rot. Bonds2

About 2-(4-amino-1-propan-2-ylazepan-4-yl)acetonitrile

2-(4-amino-1-propan-2-ylazepan-4-yl)acetonitrile (PubChem CID 131375916) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is 2-(4-amino-1-propan-2-ylazepan-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-amino-1-propan-2-ylazepan-4-yl)acetonitrile
PubChem CID131375916
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC Name2-(4-amino-1-propan-2-ylazepan-4-yl)acetonitrile
SMILESCC(C)N1CCCC(N)(CC#N)CC1
InChIInChI=1S/C11H21N3/c1-10(2)14-8-3-4-11(13,5-7-12)6-9-14/h10H,3-6,8-9,13H2,1-2H3
InChIKeyNFCVWTHDDHYPLB-UHFFFAOYSA-N
XLogP1.49
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1-propan-2-ylazepan-4-yl)acetonitrile?
The IUPAC name of 2-(4-amino-1-propan-2-ylazepan-4-yl)acetonitrile (CID 131375916) is 2-(4-amino-1-propan-2-ylazepan-4-yl)acetonitrile.
What is the SMILES notation for 2-(4-amino-1-propan-2-ylazepan-4-yl)acetonitrile?
The canonical SMILES for 2-(4-amino-1-propan-2-ylazepan-4-yl)acetonitrile is CC(C)N1CCCC(N)(CC#N)CC1.
What is the InChIKey of 2-(4-amino-1-propan-2-ylazepan-4-yl)acetonitrile?
The InChIKey is NFCVWTHDDHYPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3/c1-10(2)14-8-3-4-11(13,5-7-12)6-9-14/h10H,3-6,8-9,13H2,1-2H3.
What are the key properties of 2-(4-amino-1-propan-2-ylazepan-4-yl)acetonitrile?
2-(4-amino-1-propan-2-ylazepan-4-yl)acetonitrile has a molecular weight of 195.31 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1-propan-2-ylazepan-4-yl)acetonitrile is sourced from PubChem (CID 131375916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).