3-methyl-1-phenylbutan-2-imine

C11H15N — CID 54004198

IUPAC3-methyl-1-phenylbutan-2-imine
SMILES[H]/N=C(/Cc1ccccc1)C(C)C
InChIInChI=1S/C11H15N/c1-9(2)11(12)8-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3/b12-11-
InChIKeyKNRMSVBFTPXCED-QXMHVHEDSA-N
MW161.25 g/mol
LogP2.90
Rot. Bonds3

About 3-methyl-1-phenylbutan-2-imine

3-methyl-1-phenylbutan-2-imine (PubChem CID 54004198) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is 3-methyl-1-phenylbutan-2-imine.

Molecular Properties

Compound Name3-methyl-1-phenylbutan-2-imine
PubChem CID54004198
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name3-methyl-1-phenylbutan-2-imine
SMILES[H]/N=C(/Cc1ccccc1)C(C)C
InChIInChI=1S/C11H15N/c1-9(2)11(12)8-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3/b12-11-
InChIKeyKNRMSVBFTPXCED-QXMHVHEDSA-N
XLogP2.90
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-imino-N-methyl-5-phenylpentan-2-amine
CID 174586037
2-phenylethanimidamide
CID 27787
2-phenylethanimidate
CID 23369568
N-benzyl-N-ethyl-2-methylpropanimidamide
CID 63175573
(2S)-2-ethyl-3-imino-4-oxo-5-phenylpentanoic acid
CID 174415943
N-benzyl-2-methyl-N-propylpropanimidamide
CID 130949463
1-(2-methylpropylselanyl)-2-phenylethanethione
CID 134872162
[2-(dichloromethylidene)-3-methylbutyl]benzene
CID 173308340
3,5-diimino-6-phenylhexan-2-one
CID 123236815
2-methyl-4-phenylbutanimidamide;hydrochloride
CID 175069791
1-ditert-butylphosphanyl-1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-3-phenylpropan-2-imine
CID 153284866
3-(2-imino-1-phenylpentan-3-yl)-1H-indole-6-carboxylic acid
CID 174584723

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenylbutan-2-imine?
The IUPAC name of 3-methyl-1-phenylbutan-2-imine (CID 54004198) is 3-methyl-1-phenylbutan-2-imine.
What is the SMILES notation for 3-methyl-1-phenylbutan-2-imine?
The canonical SMILES for 3-methyl-1-phenylbutan-2-imine is [H]/N=C(/Cc1ccccc1)C(C)C.
What is the InChIKey of 3-methyl-1-phenylbutan-2-imine?
The InChIKey is KNRMSVBFTPXCED-QXMHVHEDSA-N. The full InChI is InChI=1S/C11H15N/c1-9(2)11(12)8-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3/b12-11-.
What are the key properties of 3-methyl-1-phenylbutan-2-imine?
3-methyl-1-phenylbutan-2-imine has a molecular weight of 161.25 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenylbutan-2-imine is sourced from PubChem (CID 54004198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).