3-chloro-N-[[2-(2-methylpropoxy)phenyl]methylideneamino]aniline

C17H19ClN2O — CID 110840296

IUPAC3-chloro-N-[[2-(2-methylpropoxy)phenyl]methylideneamino]aniline
SMILESCC(C)COc1ccccc1C=NNc1cccc(Cl)c1
InChIInChI=1S/C17H19ClN2O/c1-13(2)12-21-17-9-4-3-6-14(17)11-19-20-16-8-5-7-15(18)10-16/h3-11,13,20H,12H2,1-2H3
InChIKeyMSSHGMUOODEXDB-UHFFFAOYSA-N
MW302.81 g/mol
LogP4.82
Rot. Bonds6

About 3-chloro-N-[[2-(2-methylpropoxy)phenyl]methylideneamino]aniline

3-chloro-N-[[2-(2-methylpropoxy)phenyl]methylideneamino]aniline (PubChem CID 110840296) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is 3-chloro-N-[[2-(2-methylpropoxy)phenyl]methylideneamino]aniline.

Molecular Properties

Compound Name3-chloro-N-[[2-(2-methylpropoxy)phenyl]methylideneamino]aniline
PubChem CID110840296
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name3-chloro-N-[[2-(2-methylpropoxy)phenyl]methylideneamino]aniline
SMILESCC(C)COc1ccccc1C=NNc1cccc(Cl)c1
InChIInChI=1S/C17H19ClN2O/c1-13(2)12-21-17-9-4-3-6-14(17)11-19-20-16-8-5-7-15(18)10-16/h3-11,13,20H,12H2,1-2H3
InChIKeyMSSHGMUOODEXDB-UHFFFAOYSA-N
XLogP4.82
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 54.82
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

3-chloro-N-[(2-ethoxyphenyl)methylideneamino]aniline
CID 78597618
3-chloro-N-[(2-phenylmethoxyphenyl)methylideneamino]aniline
CID 78597661
3-chloro-N-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]aniline
CID 110840263
4-chloro-N-[(Z)-(2-ethoxyphenyl)methylideneamino]aniline
CID 7992354
4-chloro-N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide
CID 110516226
N-[(Z)-benzylideneamino]-3-chloroaniline
CID 6444517
3-[(2Z)-2-[(2-ethoxyphenyl)methylidene]hydrazinyl]benzoate
CID 7992359
N-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169382695
N-[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]methanamine
CID 110339527
3-chloro-4-methoxy-N-[(E)-(2-propoxyphenyl)methylideneamino]aniline
CID 110505389
3-[2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110841476
3-chloro-4-methyl-N-[(2-propan-2-yloxyphenyl)methylideneamino]aniline
CID 110842502

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2-(2-methylpropoxy)phenyl]methylideneamino]aniline?
The IUPAC name of 3-chloro-N-[[2-(2-methylpropoxy)phenyl]methylideneamino]aniline (CID 110840296) is 3-chloro-N-[[2-(2-methylpropoxy)phenyl]methylideneamino]aniline.
What is the SMILES notation for 3-chloro-N-[[2-(2-methylpropoxy)phenyl]methylideneamino]aniline?
The canonical SMILES for 3-chloro-N-[[2-(2-methylpropoxy)phenyl]methylideneamino]aniline is CC(C)COc1ccccc1C=NNc1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[[2-(2-methylpropoxy)phenyl]methylideneamino]aniline?
The InChIKey is MSSHGMUOODEXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c1-13(2)12-21-17-9-4-3-6-14(17)11-19-20-16-8-5-7-15(18)10-16/h3-11,13,20H,12H2,1-2H3.
What are the key properties of 3-chloro-N-[[2-(2-methylpropoxy)phenyl]methylideneamino]aniline?
3-chloro-N-[[2-(2-methylpropoxy)phenyl]methylideneamino]aniline has a molecular weight of 302.81 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2-(2-methylpropoxy)phenyl]methylideneamino]aniline is sourced from PubChem (CID 110840296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).