4-[[bis(3-methylbutyl)amino]methyl]-3-chlorobenzonitrile

C18H27ClN2 — CID 107869790

IUPAC4-[[bis(3-methylbutyl)amino]methyl]-3-chlorobenzonitrile
SMILESCC(C)CCN(CCC(C)C)Cc1ccc(C#N)cc1Cl
InChIInChI=1S/C18H27ClN2/c1-14(2)7-9-21(10-8-15(3)4)13-17-6-5-16(12-20)11-18(17)19/h5-6,11,14-15H,7-10,13H2,1-4H3
InChIKeyFJVRQJSCRBWYEA-UHFFFAOYSA-N
MW306.88 g/mol
LogP5.11
Rot. Bonds8

About 4-[[bis(3-methylbutyl)amino]methyl]-3-chlorobenzonitrile

4-[[bis(3-methylbutyl)amino]methyl]-3-chlorobenzonitrile (PubChem CID 107869790) has the molecular formula C18H27ClN2 and a molecular weight of 306.88 g/mol. Its IUPAC name is 4-[[bis(3-methylbutyl)amino]methyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[bis(3-methylbutyl)amino]methyl]-3-chlorobenzonitrile
PubChem CID107869790
Molecular FormulaC18H27ClN2
Molecular Weight306.88 g/mol
Exact Mass306.19
IUPAC Name4-[[bis(3-methylbutyl)amino]methyl]-3-chlorobenzonitrile
SMILESCC(C)CCN(CCC(C)C)Cc1ccc(C#N)cc1Cl
InChIInChI=1S/C18H27ClN2/c1-14(2)7-9-21(10-8-15(3)4)13-17-6-5-16(12-20)11-18(17)19/h5-6,11,14-15H,7-10,13H2,1-4H3
InChIKeyFJVRQJSCRBWYEA-UHFFFAOYSA-N
XLogP5.11
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.88
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[[1-cyanopropan-2-yl(methyl)amino]methyl]benzonitrile
CID 102665227
3-chloro-4-[[2-cyanoethyl(methyl)amino]methyl]benzonitrile
CID 102665214
3-chloro-4-[[2-hydroxyethyl(methyl)amino]methyl]benzonitrile
CID 102665322
3-chloro-4-[(6-methylheptan-2-ylamino)methyl]benzonitrile
CID 102664243
2-chloro-4-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 103989140
2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N-(2-methylpropyl)acetamide
CID 102665596
3-chloro-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzonitrile
CID 102665404
3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzonitrile
CID 102665289
3-chloro-4-[(pent-4-en-2-ylamino)methyl]benzonitrile
CID 102665071
2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N-propan-2-ylacetamide
CID 102665414
3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile
CID 63926297
3-chloro-4-[[cyclopropyl(ethyl)amino]methyl]benzonitrile
CID 102665286

Frequently Asked Questions

What is the IUPAC name of 4-[[bis(3-methylbutyl)amino]methyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[[bis(3-methylbutyl)amino]methyl]-3-chlorobenzonitrile (CID 107869790) is 4-[[bis(3-methylbutyl)amino]methyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[[bis(3-methylbutyl)amino]methyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[[bis(3-methylbutyl)amino]methyl]-3-chlorobenzonitrile is CC(C)CCN(CCC(C)C)Cc1ccc(C#N)cc1Cl.
What is the InChIKey of 4-[[bis(3-methylbutyl)amino]methyl]-3-chlorobenzonitrile?
The InChIKey is FJVRQJSCRBWYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2/c1-14(2)7-9-21(10-8-15(3)4)13-17-6-5-16(12-20)11-18(17)19/h5-6,11,14-15H,7-10,13H2,1-4H3.
What are the key properties of 4-[[bis(3-methylbutyl)amino]methyl]-3-chlorobenzonitrile?
4-[[bis(3-methylbutyl)amino]methyl]-3-chlorobenzonitrile has a molecular weight of 306.88 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(3-methylbutyl)amino]methyl]-3-chlorobenzonitrile is sourced from PubChem (CID 107869790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).