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

C16H23N3 — CID 54889179

IUPAC2-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile
SMILESCC(C)c1ccc(C(C#N)N2CCCNCC2)cc1
InChIInChI=1S/C16H23N3/c1-13(2)14-4-6-15(7-5-14)16(12-17)19-10-3-8-18-9-11-19/h4-7,13,16,18H,3,8-11H2,1-2H3
InChIKeyNWKIJNLARDOBOY-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.67
Rot. Bonds3

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

2-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile (PubChem CID 54889179) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile
PubChem CID54889179
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name2-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile
SMILESCC(C)c1ccc(C(C#N)N2CCCNCC2)cc1
InChIInChI=1S/C16H23N3/c1-13(2)14-4-6-15(7-5-14)16(12-17)19-10-3-8-18-9-11-19/h4-7,13,16,18H,3,8-11H2,1-2H3
InChIKeyNWKIJNLARDOBOY-UHFFFAOYSA-N
XLogP2.67
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-cyclopropylphenyl)-2-(1,4-diazepan-1-yl)acetonitrile
CID 79984500
2-(1,4-diazepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile
CID 113457123
2-(1,4-diazepan-1-yl)-2-(3,4-difluorophenyl)acetonitrile
CID 54889244
2-(1,4-diazepan-1-yl)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 63077486
1-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 3808845
2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 61005026
2-(3-chloro-4-propan-2-yloxyphenyl)-2-piperazin-1-ylacetonitrile
CID 83979892
2-(1,4-diazepan-1-yl)-2-(2,4-dimethoxyphenyl)acetonitrile
CID 61006490
2-(2-chloro-6-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetonitrile
CID 104816463
2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile;hydrochloride
CID 91664109
1-[(5-chlorothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 3732982
2-(4-bromo-3-fluorophenyl)-2-piperazin-1-ylacetonitrile
CID 81436966

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile?
The IUPAC name of 2-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile (CID 54889179) is 2-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile is CC(C)c1ccc(C(C#N)N2CCCNCC2)cc1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile?
The InChIKey is NWKIJNLARDOBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-13(2)14-4-6-15(7-5-14)16(12-17)19-10-3-8-18-9-11-19/h4-7,13,16,18H,3,8-11H2,1-2H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile?
2-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile has a molecular weight of 257.38 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile is sourced from PubChem (CID 54889179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).