2-methyl-N'-[2-(3-methylphenyl)ethyl]propane-1,3-diamine

C13H22N2 — CID 115198795

IUPAC2-methyl-N'-[2-(3-methylphenyl)ethyl]propane-1,3-diamine
SMILESCc1cccc(CCNCC(C)CN)c1
InChIInChI=1S/C13H22N2/c1-11-4-3-5-13(8-11)6-7-15-10-12(2)9-14/h3-5,8,12,15H,6-7,9-10,14H2,1-2H3
InChIKeySHHJGHPANAYSKL-UHFFFAOYSA-N
MW206.33 g/mol
LogP1.72
Rot. Bonds6

About 2-methyl-N'-[2-(3-methylphenyl)ethyl]propane-1,3-diamine

2-methyl-N'-[2-(3-methylphenyl)ethyl]propane-1,3-diamine (PubChem CID 115198795) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 2-methyl-N'-[2-(3-methylphenyl)ethyl]propane-1,3-diamine.

Molecular Properties

Compound Name2-methyl-N'-[2-(3-methylphenyl)ethyl]propane-1,3-diamine
PubChem CID115198795
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name2-methyl-N'-[2-(3-methylphenyl)ethyl]propane-1,3-diamine
SMILESCc1cccc(CCNCC(C)CN)c1
InChIInChI=1S/C13H22N2/c1-11-4-3-5-13(8-11)6-7-15-10-12(2)9-14/h3-5,8,12,15H,6-7,9-10,14H2,1-2H3
InChIKeySHHJGHPANAYSKL-UHFFFAOYSA-N
XLogP1.72
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[2-(3-methylphenyl)ethylamino]propan-2-ol
CID 106932064
N-[2-(3-methylphenyl)ethyl]-2-phenylpropan-1-amine
CID 62315355
2-amino-3-[2-(3-methylphenyl)ethylamino]propanamide
CID 103248005
2-(3-methylphenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 55062468
(2R)-2-methyl-3-(3-methylphenyl)propan-1-amine
CID 42325732
2-methyl-N-[3-(3-methylphenyl)propyl]propan-1-amine
CID 62367422
N-[2-(3-methylphenyl)ethyl]propan-2-amine
CID 62315169
4-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]butan-2-amine
CID 63477631
2-methyl-N'-[2-(4-propan-2-ylphenyl)ethyl]propane-1,3-diamine
CID 115198696
3-[2-(2-methylbutylamino)ethyl]aniline
CID 65347855
N-[3-(3-methylphenyl)propyl]-2-phosphanylpropan-1-amine
CID 142861995
N-[2-(3-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine
CID 115202786

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N'-[2-(3-methylphenyl)ethyl]propane-1,3-diamine?
The IUPAC name of 2-methyl-N'-[2-(3-methylphenyl)ethyl]propane-1,3-diamine (CID 115198795) is 2-methyl-N'-[2-(3-methylphenyl)ethyl]propane-1,3-diamine.
What is the SMILES notation for 2-methyl-N'-[2-(3-methylphenyl)ethyl]propane-1,3-diamine?
The canonical SMILES for 2-methyl-N'-[2-(3-methylphenyl)ethyl]propane-1,3-diamine is Cc1cccc(CCNCC(C)CN)c1.
What is the InChIKey of 2-methyl-N'-[2-(3-methylphenyl)ethyl]propane-1,3-diamine?
The InChIKey is SHHJGHPANAYSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-11-4-3-5-13(8-11)6-7-15-10-12(2)9-14/h3-5,8,12,15H,6-7,9-10,14H2,1-2H3.
What are the key properties of 2-methyl-N'-[2-(3-methylphenyl)ethyl]propane-1,3-diamine?
2-methyl-N'-[2-(3-methylphenyl)ethyl]propane-1,3-diamine has a molecular weight of 206.33 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N'-[2-(3-methylphenyl)ethyl]propane-1,3-diamine is sourced from PubChem (CID 115198795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).