N-[(2,3-dimethylphenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine

C16H28N2 — CID 103614549

IUPACN-[(2,3-dimethylphenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCc1cccc(CNCCCN(C)C(C)C)c1C
InChIInChI=1S/C16H28N2/c1-13(2)18(5)11-7-10-17-12-16-9-6-8-14(3)15(16)4/h6,8-9,13,17H,7,10-12H2,1-5H3
InChIKeyRUFYUTBHGUTYDB-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.12
Rot. Bonds7

About N-[(2,3-dimethylphenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine

N-[(2,3-dimethylphenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine (PubChem CID 103614549) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is N-[(2,3-dimethylphenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(2,3-dimethylphenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
PubChem CID103614549
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC NameN-[(2,3-dimethylphenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCc1cccc(CNCCCN(C)C(C)C)c1C
InChIInChI=1S/C16H28N2/c1-13(2)18(5)11-7-10-17-12-16-9-6-8-14(3)15(16)4/h6,8-9,13,17H,7,10-12H2,1-5H3
InChIKeyRUFYUTBHGUTYDB-UHFFFAOYSA-N
XLogP3.12
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-[[4-[methyl(propan-2-yl)amino]butylamino]methyl]phenol
CID 112554384
N-[(2,3-dimethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 60657470
N-[(2-ethylphenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106040849
N-[(2,3-dimethylphenyl)methyl]-3-methoxypropan-1-amine
CID 60657619
N-[(2,3-dimethylphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639268
tert-butyl N-[3-[(2,3-dimethylphenyl)methylamino]propyl]-N-ethylcarbamate
CID 107242777
N-(1-benzofuran-3-ylmethyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103826256
N'-methyl-N'-propan-2-yl-N-(pyrimidin-2-ylmethyl)propane-1,3-diamine
CID 106045508
N'-[(2,3-dimethylphenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 113405496
N-[(2,3-dimethylphenyl)methyl]-2-ethoxyethanamine
CID 60956458
N-(isoquinolin-5-ylmethyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 62823909
N'-methyl-N-[(1-methylindol-3-yl)methyl]-N'-propan-2-ylpropane-1,3-diamine
CID 106040437

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethylphenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The IUPAC name of N-[(2,3-dimethylphenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine (CID 103614549) is N-[(2,3-dimethylphenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N-[(2,3-dimethylphenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for N-[(2,3-dimethylphenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine is Cc1cccc(CNCCCN(C)C(C)C)c1C.
What is the InChIKey of N-[(2,3-dimethylphenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The InChIKey is RUFYUTBHGUTYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-13(2)18(5)11-7-10-17-12-16-9-6-8-14(3)15(16)4/h6,8-9,13,17H,7,10-12H2,1-5H3.
What are the key properties of N-[(2,3-dimethylphenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
N-[(2,3-dimethylphenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine has a molecular weight of 248.41 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethylphenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 103614549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).