4-[(4-tert-butylazepan-1-yl)methyl]-3-methylbenzonitrile

C19H28N2 — CID 114481222

IUPAC4-[(4-tert-butylazepan-1-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C19H28N2/c1-15-12-16(13-20)7-8-17(15)14-21-10-5-6-18(9-11-21)19(2,3)4/h7-8,12,18H,5-6,9-11,14H2,1-4H3
InChIKeyJRJAZXBSERLZKZ-UHFFFAOYSA-N
MW284.45 g/mol
LogP4.51
Rot. Bonds2

About 4-[(4-tert-butylazepan-1-yl)methyl]-3-methylbenzonitrile

4-[(4-tert-butylazepan-1-yl)methyl]-3-methylbenzonitrile (PubChem CID 114481222) has the molecular formula C19H28N2 and a molecular weight of 284.45 g/mol. Its IUPAC name is 4-[(4-tert-butylazepan-1-yl)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(4-tert-butylazepan-1-yl)methyl]-3-methylbenzonitrile
PubChem CID114481222
Molecular FormulaC19H28N2
Molecular Weight284.45 g/mol
Exact Mass284.23
IUPAC Name4-[(4-tert-butylazepan-1-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C19H28N2/c1-15-12-16(13-20)7-8-17(15)14-21-10-5-6-18(9-11-21)19(2,3)4/h7-8,12,18H,5-6,9-11,14H2,1-4H3
InChIKeyJRJAZXBSERLZKZ-UHFFFAOYSA-N
XLogP4.51
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile
CID 114481234
3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957
4-[(4-aminopiperidin-1-yl)methyl]-3-methylbenzonitrile
CID 114484783
2-[(4-tert-butylazepan-1-yl)methyl]-4-fluorobenzonitrile
CID 107902863
3-methyl-4-[[3-(methylamino)pyrrolidin-1-yl]methyl]benzonitrile
CID 114484948
3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile
CID 114481273
3-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 114481019
4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile
CID 114485271
ethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 114480965
4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3-methylbenzonitrile
CID 114481164
4-[(cyclopentylamino)methyl]-3-methylbenzonitrile
CID 114479554
3-methyl-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile
CID 102743866

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylazepan-1-yl)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(4-tert-butylazepan-1-yl)methyl]-3-methylbenzonitrile (CID 114481222) is 4-[(4-tert-butylazepan-1-yl)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(4-tert-butylazepan-1-yl)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(4-tert-butylazepan-1-yl)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CN1CCCC(C(C)(C)C)CC1.
What is the InChIKey of 4-[(4-tert-butylazepan-1-yl)methyl]-3-methylbenzonitrile?
The InChIKey is JRJAZXBSERLZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2/c1-15-12-16(13-20)7-8-17(15)14-21-10-5-6-18(9-11-21)19(2,3)4/h7-8,12,18H,5-6,9-11,14H2,1-4H3.
What are the key properties of 4-[(4-tert-butylazepan-1-yl)methyl]-3-methylbenzonitrile?
4-[(4-tert-butylazepan-1-yl)methyl]-3-methylbenzonitrile has a molecular weight of 284.45 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylazepan-1-yl)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114481222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).