2-(4-cyclopropylphenyl)-2-(1,4-diazepan-1-yl)acetonitrile

C16H21N3 — CID 79984500

IUPAC2-(4-cyclopropylphenyl)-2-(1,4-diazepan-1-yl)acetonitrile
SMILESN#CC(c1ccc(C2CC2)cc1)N1CCCNCC1
InChIInChI=1S/C16H21N3/c17-12-16(19-10-1-8-18-9-11-19)15-6-4-14(5-7-15)13-2-3-13/h4-7,13,16,18H,1-3,8-11H2
InChIKeyQSAZLCYQBSBWNA-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.42
Rot. Bonds3

About 2-(4-cyclopropylphenyl)-2-(1,4-diazepan-1-yl)acetonitrile

2-(4-cyclopropylphenyl)-2-(1,4-diazepan-1-yl)acetonitrile (PubChem CID 79984500) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-(4-cyclopropylphenyl)-2-(1,4-diazepan-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-cyclopropylphenyl)-2-(1,4-diazepan-1-yl)acetonitrile
PubChem CID79984500
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name2-(4-cyclopropylphenyl)-2-(1,4-diazepan-1-yl)acetonitrile
SMILESN#CC(c1ccc(C2CC2)cc1)N1CCCNCC1
InChIInChI=1S/C16H21N3/c17-12-16(19-10-1-8-18-9-11-19)15-6-4-14(5-7-15)13-2-3-13/h4-7,13,16,18H,1-3,8-11H2
InChIKeyQSAZLCYQBSBWNA-UHFFFAOYSA-N
XLogP2.42
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylphenyl)-2-(1,4-diazepan-1-yl)acetonitrile?
The IUPAC name of 2-(4-cyclopropylphenyl)-2-(1,4-diazepan-1-yl)acetonitrile (CID 79984500) is 2-(4-cyclopropylphenyl)-2-(1,4-diazepan-1-yl)acetonitrile.
What is the SMILES notation for 2-(4-cyclopropylphenyl)-2-(1,4-diazepan-1-yl)acetonitrile?
The canonical SMILES for 2-(4-cyclopropylphenyl)-2-(1,4-diazepan-1-yl)acetonitrile is N#CC(c1ccc(C2CC2)cc1)N1CCCNCC1.
What is the InChIKey of 2-(4-cyclopropylphenyl)-2-(1,4-diazepan-1-yl)acetonitrile?
The InChIKey is QSAZLCYQBSBWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c17-12-16(19-10-1-8-18-9-11-19)15-6-4-14(5-7-15)13-2-3-13/h4-7,13,16,18H,1-3,8-11H2.
What are the key properties of 2-(4-cyclopropylphenyl)-2-(1,4-diazepan-1-yl)acetonitrile?
2-(4-cyclopropylphenyl)-2-(1,4-diazepan-1-yl)acetonitrile has a molecular weight of 255.36 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylphenyl)-2-(1,4-diazepan-1-yl)acetonitrile is sourced from PubChem (CID 79984500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).