4-[[bis(2-methylpropyl)amino]methyl]benzenecarboximidamide

C16H27N3 — CID 61377517

IUPAC4-[[bis(2-methylpropyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C16H27N3/c1-12(2)9-19(10-13(3)4)11-14-5-7-15(8-6-14)16(17)18/h5-8,12-13H,9-11H2,1-4H3,(H3,17,18)
InChIKeyPJVONKRLAPMQGG-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.08
Rot. Bonds7

About 4-[[bis(2-methylpropyl)amino]methyl]benzenecarboximidamide

4-[[bis(2-methylpropyl)amino]methyl]benzenecarboximidamide (PubChem CID 61377517) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 4-[[bis(2-methylpropyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[bis(2-methylpropyl)amino]methyl]benzenecarboximidamide
PubChem CID61377517
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name4-[[bis(2-methylpropyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C16H27N3/c1-12(2)9-19(10-13(3)4)11-14-5-7-15(8-6-14)16(17)18/h5-8,12-13H,9-11H2,1-4H3,(H3,17,18)
InChIKeyPJVONKRLAPMQGG-UHFFFAOYSA-N
XLogP3.08
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(3-methylbutyl)benzenecarboximidamide
CID 137472926
4-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarboximidamide
CID 61377522
4-[2-methylpropyl(propan-2-yl)amino]benzenecarboximidamide
CID 55000060
4-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]benzenecarboximidamide
CID 103189217
4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzenecarboximidamide
CID 63693518
4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarboximidamide
CID 55010658
4-[ethyl(2-methylpropyl)amino]benzenecarboximidamide
CID 43273777
4-[[methyl(2-methylbutan-2-yl)amino]methyl]benzenecarboximidamide
CID 63981703
4-[[3-(dimethylamino)propyl-methylamino]methyl]benzenecarboximidamide
CID 63694374
4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide
CID 54946663
4-[[bis(2-methylpropyl)amino]methyl]aniline
CID 23507481
4-[[cyclopropylmethyl(propyl)amino]methyl]benzenecarboximidamide
CID 61441796

Frequently Asked Questions

What is the IUPAC name of 4-[[bis(2-methylpropyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 4-[[bis(2-methylpropyl)amino]methyl]benzenecarboximidamide (CID 61377517) is 4-[[bis(2-methylpropyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[bis(2-methylpropyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[[bis(2-methylpropyl)amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN(CC(C)C)CC(C)C)cc1.
What is the InChIKey of 4-[[bis(2-methylpropyl)amino]methyl]benzenecarboximidamide?
The InChIKey is PJVONKRLAPMQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-12(2)9-19(10-13(3)4)11-14-5-7-15(8-6-14)16(17)18/h5-8,12-13H,9-11H2,1-4H3,(H3,17,18).
What are the key properties of 4-[[bis(2-methylpropyl)amino]methyl]benzenecarboximidamide?
4-[[bis(2-methylpropyl)amino]methyl]benzenecarboximidamide has a molecular weight of 261.41 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(2-methylpropyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 61377517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).