(2S)-N'-methyl-2-[4-(2-methylpropyl)phenyl]propanimidamide;hydrochloride

C14H23ClN2 — CID 67369642

IUPAC(2S)-N'-methyl-2-[4-(2-methylpropyl)phenyl]propanimidamide;hydrochloride
SMILESC/N=C(\N)[C@@H](C)c1ccc(CC(C)C)cc1.Cl
InChIInChI=1S/C14H22N2.ClH/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(15)16-4;/h5-8,10-11H,9H2,1-4H3,(H2,15,16);1H/t11-;/m0./s1
InChIKeyOCNCZEBLPBAHSG-MERQFXBCSA-N
MW254.80 g/mol
LogP3.40
Rot. Bonds4

About (2S)-N'-methyl-2-[4-(2-methylpropyl)phenyl]propanimidamide;hydrochloride

(2S)-N'-methyl-2-[4-(2-methylpropyl)phenyl]propanimidamide;hydrochloride (PubChem CID 67369642) has the molecular formula C14H23ClN2 and a molecular weight of 254.80 g/mol. Its IUPAC name is (2S)-N'-methyl-2-[4-(2-methylpropyl)phenyl]propanimidamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N'-methyl-2-[4-(2-methylpropyl)phenyl]propanimidamide;hydrochloride
PubChem CID67369642
Molecular FormulaC14H23ClN2
Molecular Weight254.80 g/mol
Exact Mass254.15
IUPAC Name(2S)-N'-methyl-2-[4-(2-methylpropyl)phenyl]propanimidamide;hydrochloride
SMILESC/N=C(\N)[C@@H](C)c1ccc(CC(C)C)cc1.Cl
InChIInChI=1S/C14H22N2.ClH/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(15)16-4;/h5-8,10-11H,9H2,1-4H3,(H2,15,16);1H/t11-;/m0./s1
InChIKeyOCNCZEBLPBAHSG-MERQFXBCSA-N
XLogP3.40
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.80
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

(2S)-N'-hydroxy-2-[4-(2-methylpropyl)phenyl]propanimidamide
CID 173066412
(2R)-N'-hydroxy-2-[4-(2-methylpropyl)phenyl]propanimidamide
CID 173066411
[(2R)-1-amino-2-[4-(2-methylpropyl)phenyl]propylidene]azanium
CID 6340999
(2S)-2-[4-(2-methylpropyl)phenyl]-N'-(2-phenylethyl)propanimidamide
CID 6984096
(2S)-2-[4-(2-methylpropyl)phenyl]propanimidamide
CID 6954288
2-[4-(2-methylpropyl)phenyl]propanehydrazide
CID 2736674
(2R)-N'-[3-(diethylamino)propyl]-2-[4-(2-methylpropyl)phenyl]propanimidamide
CID 92833235
S-methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate
CID 11276414
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
CID 175760114
CID 175760114
Ibuprofen (sodium)
CID 45052535
ethane;3-[4-(2-methylpropyl)phenyl]butan-2-one
CID 144564568

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-methyl-2-[4-(2-methylpropyl)phenyl]propanimidamide;hydrochloride?
The IUPAC name of (2S)-N'-methyl-2-[4-(2-methylpropyl)phenyl]propanimidamide;hydrochloride (CID 67369642) is (2S)-N'-methyl-2-[4-(2-methylpropyl)phenyl]propanimidamide;hydrochloride.
What is the SMILES notation for (2S)-N'-methyl-2-[4-(2-methylpropyl)phenyl]propanimidamide;hydrochloride?
The canonical SMILES for (2S)-N'-methyl-2-[4-(2-methylpropyl)phenyl]propanimidamide;hydrochloride is C/N=C(\N)[C@@H](C)c1ccc(CC(C)C)cc1.Cl.
What is the InChIKey of (2S)-N'-methyl-2-[4-(2-methylpropyl)phenyl]propanimidamide;hydrochloride?
The InChIKey is OCNCZEBLPBAHSG-MERQFXBCSA-N. The full InChI is InChI=1S/C14H22N2.ClH/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(15)16-4;/h5-8,10-11H,9H2,1-4H3,(H2,15,16);1H/t11-;/m0./s1.
What are the key properties of (2S)-N'-methyl-2-[4-(2-methylpropyl)phenyl]propanimidamide;hydrochloride?
(2S)-N'-methyl-2-[4-(2-methylpropyl)phenyl]propanimidamide;hydrochloride has a molecular weight of 254.80 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-methyl-2-[4-(2-methylpropyl)phenyl]propanimidamide;hydrochloride is sourced from PubChem (CID 67369642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).