2-[hept-6-enyl(propyl)amino]acetonitrile

C12H22N2 — CID 107007222

IUPAC2-[hept-6-enyl(propyl)amino]acetonitrile
SMILESC=CCCCCCN(CC#N)CCC
InChIInChI=1S/C12H22N2/c1-3-5-6-7-8-11-14(10-4-2)12-9-13/h3H,1,4-8,10-12H2,2H3
InChIKeyKQOHGWSYIPRFHL-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.97
Rot. Bonds9

About 2-[hept-6-enyl(propyl)amino]acetonitrile

2-[hept-6-enyl(propyl)amino]acetonitrile (PubChem CID 107007222) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 2-[hept-6-enyl(propyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[hept-6-enyl(propyl)amino]acetonitrile
PubChem CID107007222
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name2-[hept-6-enyl(propyl)amino]acetonitrile
SMILESC=CCCCCCN(CC#N)CCC
InChIInChI=1S/C12H22N2/c1-3-5-6-7-8-11-14(10-4-2)12-9-13/h3H,1,4-8,10-12H2,2H3
InChIKeyKQOHGWSYIPRFHL-UHFFFAOYSA-N
XLogP2.97
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

boranylformonitrile; N,N-dimethylhex-5-en-1-amine
CID 16661506
CID 11844903
CID 11844903
N,N-dimethyl-5-hexene-1-amine
CID 16641201
Hex-5-enyl(trimethyl)azanium
CID 202894
n,n-Diethylundec-10-en-1-amine
CID 237835
CH2=CH(CH2)6N(CH3)2
CID 9989459
N,N-diethyloct-7-en-1-amine
CID 17825148
Hex-5-enyl(trihexyl)azanium
CID 77003910
N,N-diethyl-1-heptene-3-amine
CID 129658218
3-(Di-5-hexenyl)aminopropionitrile
CID 12136627
N,N-diethyloct-7-en-2-amine
CID 17824894
N,N-diethyldec-9-en-1-amine
CID 17824976

Frequently Asked Questions

What is the IUPAC name of 2-[hept-6-enyl(propyl)amino]acetonitrile?
The IUPAC name of 2-[hept-6-enyl(propyl)amino]acetonitrile (CID 107007222) is 2-[hept-6-enyl(propyl)amino]acetonitrile.
What is the SMILES notation for 2-[hept-6-enyl(propyl)amino]acetonitrile?
The canonical SMILES for 2-[hept-6-enyl(propyl)amino]acetonitrile is C=CCCCCCN(CC#N)CCC.
What is the InChIKey of 2-[hept-6-enyl(propyl)amino]acetonitrile?
The InChIKey is KQOHGWSYIPRFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-3-5-6-7-8-11-14(10-4-2)12-9-13/h3H,1,4-8,10-12H2,2H3.
What are the key properties of 2-[hept-6-enyl(propyl)amino]acetonitrile?
2-[hept-6-enyl(propyl)amino]acetonitrile has a molecular weight of 194.32 g/mol, XLogP of 2.97, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hept-6-enyl(propyl)amino]acetonitrile is sourced from PubChem (CID 107007222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).