5-amino-2-(4-methyl-1,4-diazepan-1-yl)benzonitrile

C13H18N4 — CID 61283993

IUPAC5-amino-2-(4-methyl-1,4-diazepan-1-yl)benzonitrile
SMILESCN1CCCN(c2ccc(N)cc2C#N)CC1
InChIInChI=1S/C13H18N4/c1-16-5-2-6-17(8-7-16)13-4-3-12(15)9-11(13)10-14/h3-4,9H,2,5-8,15H2,1H3
InChIKeyXMDNUKQSGPONKN-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.28
Rot. Bonds1

About 5-amino-2-(4-methyl-1,4-diazepan-1-yl)benzonitrile

5-amino-2-(4-methyl-1,4-diazepan-1-yl)benzonitrile (PubChem CID 61283993) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 5-amino-2-(4-methyl-1,4-diazepan-1-yl)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(4-methyl-1,4-diazepan-1-yl)benzonitrile
PubChem CID61283993
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name5-amino-2-(4-methyl-1,4-diazepan-1-yl)benzonitrile
SMILESCN1CCCN(c2ccc(N)cc2C#N)CC1
InChIInChI=1S/C13H18N4/c1-16-5-2-6-17(8-7-16)13-4-3-12(15)9-11(13)10-14/h3-4,9H,2,5-8,15H2,1H3
InChIKeyXMDNUKQSGPONKN-UHFFFAOYSA-N
XLogP1.28
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
5-amino-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
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5-amino-2-(8-azaspiro[4.5]decan-8-yl)benzonitrile
CID 63160684
4-amino-2-piperidin-1-ylbenzonitrile
CID 122504500
ethane;3-methyl-4-(4-methylpiperazin-1-yl)aniline
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2-(4-methylpiperazin-1-yl)benzonitrile
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5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)benzonitrile
CID 166710917
5-amino-2-(3,5-dimethylpiperidin-1-yl)benzonitrile
CID 61283798
5-amino-2-(2-azaspiro[3.4]octan-2-yl)benzonitrile
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5-amino-2-(2-azaspiro[3.6]decan-2-yl)benzonitrile
CID 79689225
5-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzonitrile
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CID 53418340

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-methyl-1,4-diazepan-1-yl)benzonitrile?
The IUPAC name of 5-amino-2-(4-methyl-1,4-diazepan-1-yl)benzonitrile (CID 61283993) is 5-amino-2-(4-methyl-1,4-diazepan-1-yl)benzonitrile.
What is the SMILES notation for 5-amino-2-(4-methyl-1,4-diazepan-1-yl)benzonitrile?
The canonical SMILES for 5-amino-2-(4-methyl-1,4-diazepan-1-yl)benzonitrile is CN1CCCN(c2ccc(N)cc2C#N)CC1.
What is the InChIKey of 5-amino-2-(4-methyl-1,4-diazepan-1-yl)benzonitrile?
The InChIKey is XMDNUKQSGPONKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-16-5-2-6-17(8-7-16)13-4-3-12(15)9-11(13)10-14/h3-4,9H,2,5-8,15H2,1H3.
What are the key properties of 5-amino-2-(4-methyl-1,4-diazepan-1-yl)benzonitrile?
5-amino-2-(4-methyl-1,4-diazepan-1-yl)benzonitrile has a molecular weight of 230.31 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-methyl-1,4-diazepan-1-yl)benzonitrile is sourced from PubChem (CID 61283993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).