N-[[3-[[bis(2-methylpropyl)amino]methyl]phenyl]methylideneamino]aniline

C22H31N3 — CID 169382060

IUPACN-[[3-[[bis(2-methylpropyl)amino]methyl]phenyl]methylideneamino]aniline
SMILESCC(C)CN(Cc1cccc(C=NNc2ccccc2)c1)CC(C)C
InChIInChI=1S/C22H31N3/c1-18(2)15-25(16-19(3)4)17-21-10-8-9-20(13-21)14-23-24-22-11-6-5-7-12-22/h5-14,18-19,24H,15-17H2,1-4H3
InChIKeyIRFBPQCCJANVGH-UHFFFAOYSA-N
MW337.51 g/mol
LogP5.25
Rot. Bonds9

About N-[[3-[[bis(2-methylpropyl)amino]methyl]phenyl]methylideneamino]aniline

N-[[3-[[bis(2-methylpropyl)amino]methyl]phenyl]methylideneamino]aniline (PubChem CID 169382060) has the molecular formula C22H31N3 and a molecular weight of 337.51 g/mol. Its IUPAC name is N-[[3-[[bis(2-methylpropyl)amino]methyl]phenyl]methylideneamino]aniline.

Molecular Properties

Compound NameN-[[3-[[bis(2-methylpropyl)amino]methyl]phenyl]methylideneamino]aniline
PubChem CID169382060
Molecular FormulaC22H31N3
Molecular Weight337.51 g/mol
Exact Mass337.25
IUPAC NameN-[[3-[[bis(2-methylpropyl)amino]methyl]phenyl]methylideneamino]aniline
SMILESCC(C)CN(Cc1cccc(C=NNc2ccccc2)c1)CC(C)C
InChIInChI=1S/C22H31N3/c1-18(2)15-25(16-19(3)4)17-21-10-8-9-20(13-21)14-23-24-22-11-6-5-7-12-22/h5-14,18-19,24H,15-17H2,1-4H3
InChIKeyIRFBPQCCJANVGH-UHFFFAOYSA-N
XLogP5.25
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]aniline
CID 169382052
3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909294
N-[(3-ethoxyphenyl)methylideneamino]aniline
CID 169381619
N-[[3-(2-methoxyethoxy)phenyl]methylideneamino]aniline
CID 169382542
N-[[3-(thiomorpholin-4-ylmethyl)phenyl]methylideneamino]aniline
CID 169381897
N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylideneamino]aniline
CID 169383917
N-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylideneamino]aniline
CID 169382063
N-[[4-(2-methylpropylsulfanyl)phenyl]methylideneamino]aniline
CID 169383257
N-[[3-(5-methylthiophen-2-yl)phenyl]methylideneamino]aniline
CID 169383574
[[3-[[di(propan-2-yl)amino]methyl]phenyl]methylideneamino]urea
CID 168532138
4-fluoro-N-[(E)-[3-(2-methylpropoxy)phenyl]methylideneamino]aniline
CID 110506310
4-[3-[(phenylhydrazinylidene)methyl]phenyl]phenol
CID 169382274

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[bis(2-methylpropyl)amino]methyl]phenyl]methylideneamino]aniline?
The IUPAC name of N-[[3-[[bis(2-methylpropyl)amino]methyl]phenyl]methylideneamino]aniline (CID 169382060) is N-[[3-[[bis(2-methylpropyl)amino]methyl]phenyl]methylideneamino]aniline.
What is the SMILES notation for N-[[3-[[bis(2-methylpropyl)amino]methyl]phenyl]methylideneamino]aniline?
The canonical SMILES for N-[[3-[[bis(2-methylpropyl)amino]methyl]phenyl]methylideneamino]aniline is CC(C)CN(Cc1cccc(C=NNc2ccccc2)c1)CC(C)C.
What is the InChIKey of N-[[3-[[bis(2-methylpropyl)amino]methyl]phenyl]methylideneamino]aniline?
The InChIKey is IRFBPQCCJANVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3/c1-18(2)15-25(16-19(3)4)17-21-10-8-9-20(13-21)14-23-24-22-11-6-5-7-12-22/h5-14,18-19,24H,15-17H2,1-4H3.
What are the key properties of N-[[3-[[bis(2-methylpropyl)amino]methyl]phenyl]methylideneamino]aniline?
N-[[3-[[bis(2-methylpropyl)amino]methyl]phenyl]methylideneamino]aniline has a molecular weight of 337.51 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[bis(2-methylpropyl)amino]methyl]phenyl]methylideneamino]aniline is sourced from PubChem (CID 169382060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).