(2S)-1-N-methyl-1-N-(4-methylphenyl)propane-1,2-diamine

C11H18N2 — CID 28772456

IUPAC(2S)-1-N-methyl-1-N-(4-methylphenyl)propane-1,2-diamine
SMILESCc1ccc(N(C)C[C@H](C)N)cc1
InChIInChI=1S/C11H18N2/c1-9-4-6-11(7-5-9)13(3)8-10(2)12/h4-7,10H,8,12H2,1-3H3/t10-/m0/s1
InChIKeyWCKYUKOYBIFWOG-JTQLQIEISA-N
MW178.28 g/mol
LogP1.78
Rot. Bonds3

About (2S)-1-N-methyl-1-N-(4-methylphenyl)propane-1,2-diamine

(2S)-1-N-methyl-1-N-(4-methylphenyl)propane-1,2-diamine (PubChem CID 28772456) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is (2S)-1-N-methyl-1-N-(4-methylphenyl)propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-methyl-1-N-(4-methylphenyl)propane-1,2-diamine
PubChem CID28772456
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name(2S)-1-N-methyl-1-N-(4-methylphenyl)propane-1,2-diamine
SMILESCc1ccc(N(C)C[C@H](C)N)cc1
InChIInChI=1S/C11H18N2/c1-9-4-6-11(7-5-9)13(3)8-10(2)12/h4-7,10H,8,12H2,1-3H3/t10-/m0/s1
InChIKeyWCKYUKOYBIFWOG-JTQLQIEISA-N
XLogP1.78
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-N-methyl-1-N-phenylpropane-1,2-diamine
CID 22689433
1-N-methyl-1-N-(4-propylsulfonylphenyl)propane-1,2-diamine
CID 63759949
N-ethyl-N,4-dimethylaniline
CID 3036494
1-N-(4-methoxy-3,5-dimethylphenyl)-1-N-methylpropane-1,2-diamine
CID 115196458
5-[2-aminopropyl(methyl)amino]pyridine-2-carbonitrile
CID 130563574
N-[2-(bromomethyl)-3,3-dimethylbutyl]-N,4-dimethylaniline
CID 65015307
1-[4-[(1R)-1-aminoethyl]-N-methylanilino]propan-2-ol
CID 78935182
1-N-methyl-1-N-(2-propan-2-yl-4-pyridinyl)propane-1,2-diamine
CID 112710084
N,4-dimethyl-N-propylaniline
CID 14671247
(2S)-1-N-(3-methoxyphenyl)-1-N-methylpropane-1,2-diamine
CID 28772492
4-N-methyl-4-N-[2-(4-methylphenyl)ethyl]benzene-1,4-diamine
CID 117041307
1-N,4-N-bis(2-methoxypropyl)-1-N,4-N-dimethylbenzene-1,4-diamine
CID 70177218

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-methyl-1-N-(4-methylphenyl)propane-1,2-diamine?
The IUPAC name of (2S)-1-N-methyl-1-N-(4-methylphenyl)propane-1,2-diamine (CID 28772456) is (2S)-1-N-methyl-1-N-(4-methylphenyl)propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-methyl-1-N-(4-methylphenyl)propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-methyl-1-N-(4-methylphenyl)propane-1,2-diamine is Cc1ccc(N(C)C[C@H](C)N)cc1.
What is the InChIKey of (2S)-1-N-methyl-1-N-(4-methylphenyl)propane-1,2-diamine?
The InChIKey is WCKYUKOYBIFWOG-JTQLQIEISA-N. The full InChI is InChI=1S/C11H18N2/c1-9-4-6-11(7-5-9)13(3)8-10(2)12/h4-7,10H,8,12H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-1-N-methyl-1-N-(4-methylphenyl)propane-1,2-diamine?
(2S)-1-N-methyl-1-N-(4-methylphenyl)propane-1,2-diamine has a molecular weight of 178.28 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-methyl-1-N-(4-methylphenyl)propane-1,2-diamine is sourced from PubChem (CID 28772456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).