acetonitrile;4-[4-[benzyl(ethyl)amino]butan-2-yloxy]cyclohepta-1,3,5-trien-1-amine

C22H31N3O — CID 142114214

IUPACacetonitrile;4-[4-[benzyl(ethyl)amino]butan-2-yloxy]cyclohepta-1,3,5-trien-1-amine
SMILESCC#N.CCN(CCC(C)OC1=CC=C(N)CC=C1)Cc1ccccc1
InChIInChI=1S/C20H28N2O.C2H3N/c1-3-22(16-18-8-5-4-6-9-18)15-14-17(2)23-20-11-7-10-19(21)12-13-20;1-2-3/h4-9,11-13,17H,3,10,14-16,21H2,1-2H3;1H3
InChIKeyBBKQVXICKCUNBS-UHFFFAOYSA-N
MW353.51 g/mol
LogP4.52
Rot. Bonds8

About acetonitrile;4-[4-[benzyl(ethyl)amino]butan-2-yloxy]cyclohepta-1,3,5-trien-1-amine

acetonitrile;4-[4-[benzyl(ethyl)amino]butan-2-yloxy]cyclohepta-1,3,5-trien-1-amine (PubChem CID 142114214) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is acetonitrile;4-[4-[benzyl(ethyl)amino]butan-2-yloxy]cyclohepta-1,3,5-trien-1-amine.

Molecular Properties

Compound Nameacetonitrile;4-[4-[benzyl(ethyl)amino]butan-2-yloxy]cyclohepta-1,3,5-trien-1-amine
PubChem CID142114214
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Nameacetonitrile;4-[4-[benzyl(ethyl)amino]butan-2-yloxy]cyclohepta-1,3,5-trien-1-amine
SMILESCC#N.CCN(CCC(C)OC1=CC=C(N)CC=C1)Cc1ccccc1
InChIInChI=1S/C20H28N2O.C2H3N/c1-3-22(16-18-8-5-4-6-9-18)15-14-17(2)23-20-11-7-10-19(21)12-13-20;1-2-3/h4-9,11-13,17H,3,10,14-16,21H2,1-2H3;1H3
InChIKeyBBKQVXICKCUNBS-UHFFFAOYSA-N
XLogP4.52
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-3-methyl-6,7-dihydro-5H-1,4-oxazepine
CID 86093974
3-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]oxy-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine
CID 145472632
4-[(8-Methoxy-1,2,4,6-tetrahydro-3-benzazepin-3-yl)methyl]aniline
CID 68529092
2-[2-[(Z)-2-(dimethylamino)-2-phenylethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 87366593
N-benzyl-2-methoxy-N-prop-2-enylpenta-1,3-dien-3-amine
CID 123890229
(3E,5Z)-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]hepta-3,5-dien-3-amine
CID 142099255
N-benzyl-N-ethyl-4-methoxycyclohepta-1,3,6-trien-1-amine
CID 142550106
7-methoxy-1-methyl-2-(3-methylphenyl)-5H-cyclohepta[b]pyrrole-3-carbonitrile
CID 143184725
(Z)-3-(1-pentylpyrrolidin-3-yl)oxy-1-phenylprop-1-ene-1,2-diamine
CID 143813391
ethyl 4-amino-1-benzyl-3,6-dihydro-2H-pyridine-5-carboximidate
CID 143937144
3-benzyl-8-ethenyl-9-[(Z)-prop-1-enyl]-7-oxa-3,10-diazaspiro[5.6]dodec-8-ene;ethane
CID 144127135
3-[[[(2E,4Z,7E,9E)-7-ethenyl-9-methoxy-6-methylideneundeca-2,4,7,9-tetraen-2-yl]amino]methyl]benzonitrile
CID 144502059

Frequently Asked Questions

What is the IUPAC name of acetonitrile;4-[4-[benzyl(ethyl)amino]butan-2-yloxy]cyclohepta-1,3,5-trien-1-amine?
The IUPAC name of acetonitrile;4-[4-[benzyl(ethyl)amino]butan-2-yloxy]cyclohepta-1,3,5-trien-1-amine (CID 142114214) is acetonitrile;4-[4-[benzyl(ethyl)amino]butan-2-yloxy]cyclohepta-1,3,5-trien-1-amine.
What is the SMILES notation for acetonitrile;4-[4-[benzyl(ethyl)amino]butan-2-yloxy]cyclohepta-1,3,5-trien-1-amine?
The canonical SMILES for acetonitrile;4-[4-[benzyl(ethyl)amino]butan-2-yloxy]cyclohepta-1,3,5-trien-1-amine is CC#N.CCN(CCC(C)OC1=CC=C(N)CC=C1)Cc1ccccc1.
What is the InChIKey of acetonitrile;4-[4-[benzyl(ethyl)amino]butan-2-yloxy]cyclohepta-1,3,5-trien-1-amine?
The InChIKey is BBKQVXICKCUNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O.C2H3N/c1-3-22(16-18-8-5-4-6-9-18)15-14-17(2)23-20-11-7-10-19(21)12-13-20;1-2-3/h4-9,11-13,17H,3,10,14-16,21H2,1-2H3;1H3.
What are the key properties of acetonitrile;4-[4-[benzyl(ethyl)amino]butan-2-yloxy]cyclohepta-1,3,5-trien-1-amine?
acetonitrile;4-[4-[benzyl(ethyl)amino]butan-2-yloxy]cyclohepta-1,3,5-trien-1-amine has a molecular weight of 353.51 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;4-[4-[benzyl(ethyl)amino]butan-2-yloxy]cyclohepta-1,3,5-trien-1-amine is sourced from PubChem (CID 142114214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).