3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile

C10H17N3 — CID 77152514

IUPAC3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile
SMILESCC(=CC#N)N1CCCN(C)CC1
InChIInChI=1S/C10H17N3/c1-10(4-5-11)13-7-3-6-12(2)8-9-13/h4H,3,6-9H2,1-2H3
InChIKeyMLEWABOKJFCPRO-UHFFFAOYSA-N
MW179.27 g/mol
LogP1.05
Rot. Bonds1

About 3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile

3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile (PubChem CID 77152514) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is 3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile.

Molecular Properties

Compound Name3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile
PubChem CID77152514
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Name3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile
SMILESCC(=CC#N)N1CCCN(C)CC1
InChIInChI=1S/C10H17N3/c1-10(4-5-11)13-7-3-6-12(2)8-9-13/h4H,3,6-9H2,1-2H3
InChIKeyMLEWABOKJFCPRO-UHFFFAOYSA-N
XLogP1.05
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-4-prop-1-en-2-yl-1,4-diazepane
CID 21366496
(Z)-3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile
CID 66607051
(Z)-3-(dipropylamino)but-2-enenitrile
CID 87071870
3-(Dipropylamino)but-2-enenitrile
CID 91350084
1,1-Dimethyl-4-prop-1-en-2-yl-1,4-diazepan-1-ium
CID 123557890
ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane
CID 143028437
1-Butan-2-yl-4-prop-1-en-2-yl-1,4-diazepane
CID 153397355
1-Propan-2-yl-4-prop-1-en-2-yl-1,4-diazepane
CID 160085230
1-[(E)-but-2-en-2-yl]-4-methyl-1,4-diazepane
CID 176686878
4-Ethyl-1-methyl-2-methylidene-1,4-diazepane
CID 60056681
1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane
CID 143028438

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile?
The IUPAC name of 3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile (CID 77152514) is 3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile.
What is the SMILES notation for 3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile?
The canonical SMILES for 3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile is CC(=CC#N)N1CCCN(C)CC1.
What is the InChIKey of 3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile?
The InChIKey is MLEWABOKJFCPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3/c1-10(4-5-11)13-7-3-6-12(2)8-9-13/h4H,3,6-9H2,1-2H3.
What are the key properties of 3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile?
3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile has a molecular weight of 179.27 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile is sourced from PubChem (CID 77152514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).