2-[2-(azepan-1-yl)ethylamino]-3-methylbenzonitrile

C16H23N3 — CID 107111117

IUPAC2-[2-(azepan-1-yl)ethylamino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NCCN1CCCCCC1
InChIInChI=1S/C16H23N3/c1-14-7-6-8-15(13-17)16(14)18-9-12-19-10-4-2-3-5-11-19/h6-8,18H,2-5,9-12H2,1H3
InChIKeyCPICPXMQQGATDT-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.15
Rot. Bonds4

About 2-[2-(azepan-1-yl)ethylamino]-3-methylbenzonitrile

2-[2-(azepan-1-yl)ethylamino]-3-methylbenzonitrile (PubChem CID 107111117) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethylamino]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethylamino]-3-methylbenzonitrile
PubChem CID107111117
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name2-[2-(azepan-1-yl)ethylamino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NCCN1CCCCCC1
InChIInChI=1S/C16H23N3/c1-14-7-6-8-15(13-17)16(14)18-9-12-19-10-4-2-3-5-11-19/h6-8,18H,2-5,9-12H2,1H3
InChIKeyCPICPXMQQGATDT-UHFFFAOYSA-N
XLogP3.15
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1,11-Diazatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-triene
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N1,N1-Diethyl-N2-(2-methylphenyl)-1,2-ethanediamine
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CID 2140104
1-(2,4-Xylyl)piperazine
CID 70544
N1,N2-Dimesitylethane-1,2-diamine
CID 5461842
7,10-Diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4-triene
CID 156017954
1-[2-(4-Methyl-1,4-diazepan-1-yl)phenyl]methanamine
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Gyki 23107
CID 134365

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)ethylamino]-3-methylbenzonitrile?
The IUPAC name of 2-[2-(azepan-1-yl)ethylamino]-3-methylbenzonitrile (CID 107111117) is 2-[2-(azepan-1-yl)ethylamino]-3-methylbenzonitrile.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethylamino]-3-methylbenzonitrile?
The canonical SMILES for 2-[2-(azepan-1-yl)ethylamino]-3-methylbenzonitrile is Cc1cccc(C#N)c1NCCN1CCCCCC1.
What is the InChIKey of 2-[2-(azepan-1-yl)ethylamino]-3-methylbenzonitrile?
The InChIKey is CPICPXMQQGATDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-14-7-6-8-15(13-17)16(14)18-9-12-19-10-4-2-3-5-11-19/h6-8,18H,2-5,9-12H2,1H3.
What are the key properties of 2-[2-(azepan-1-yl)ethylamino]-3-methylbenzonitrile?
2-[2-(azepan-1-yl)ethylamino]-3-methylbenzonitrile has a molecular weight of 257.38 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)ethylamino]-3-methylbenzonitrile is sourced from PubChem (CID 107111117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).