N'-[(3-ethylphenyl)methyl]propane-1,3-diamine;1-hexoxy-3-methylbenzene

C25H40N2O — CID 142253201

IUPACN'-[(3-ethylphenyl)methyl]propane-1,3-diamine;1-hexoxy-3-methylbenzene
SMILESCCCCCCOc1cccc(C)c1.CCc1cccc(CNCCCN)c1
InChIInChI=1S/C13H20O.C12H20N2/c1-3-4-5-6-10-14-13-9-7-8-12(2)11-13;1-2-11-5-3-6-12(9-11)10-14-8-4-7-13/h7-9,11H,3-6,10H2,1-2H3;3,5-6,9,14H,2,4,7-8,10,13H2,1H3
InChIKeyAUTJRMYJKNRFIA-UHFFFAOYSA-N
MW384.61 g/mol
LogP5.64
Rot. Bonds12

About N'-[(3-ethylphenyl)methyl]propane-1,3-diamine;1-hexoxy-3-methylbenzene

N'-[(3-ethylphenyl)methyl]propane-1,3-diamine;1-hexoxy-3-methylbenzene (PubChem CID 142253201) has the molecular formula C25H40N2O and a molecular weight of 384.61 g/mol. Its IUPAC name is N'-[(3-ethylphenyl)methyl]propane-1,3-diamine;1-hexoxy-3-methylbenzene.

Molecular Properties

Compound NameN'-[(3-ethylphenyl)methyl]propane-1,3-diamine;1-hexoxy-3-methylbenzene
PubChem CID142253201
Molecular FormulaC25H40N2O
Molecular Weight384.61 g/mol
Exact Mass384.31
IUPAC NameN'-[(3-ethylphenyl)methyl]propane-1,3-diamine;1-hexoxy-3-methylbenzene
SMILESCCCCCCOc1cccc(C)c1.CCc1cccc(CNCCCN)c1
InChIInChI=1S/C13H20O.C12H20N2/c1-3-4-5-6-10-14-13-9-7-8-12(2)11-13;1-2-11-5-3-6-12(9-11)10-14-8-4-7-13/h7-9,11H,3-6,10H2,1-2H3;3,5-6,9,14H,2,4,7-8,10,13H2,1H3
InChIKeyAUTJRMYJKNRFIA-UHFFFAOYSA-N
XLogP5.64
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.61
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 54847860
N-butyl-6-(3-methylphenoxy)hexan-1-amine
CID 2249508
N-[3-(3-methylphenoxy)propyl]hexan-1-amine
CID 82097595
1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790
N'-[4-(3-ethylphenoxy)butyl]ethane-1,2-diamine
CID 2299706
1-(3-butoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 54804115
N-[2-(3-methylphenoxy)ethyl]heptan-1-amine
CID 54797484
5-(3-ethylphenoxy)-N-propylpentan-1-amine
CID 62449956
N-[(3-ethoxyphenyl)methyl]heptan-1-amine
CID 4717571
N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine
CID 10784784
N'-[(3-ethoxyphenyl)methyl]butane-1,4-diamine
CID 60895275

Frequently Asked Questions

What is the IUPAC name of N'-[(3-ethylphenyl)methyl]propane-1,3-diamine;1-hexoxy-3-methylbenzene?
The IUPAC name of N'-[(3-ethylphenyl)methyl]propane-1,3-diamine;1-hexoxy-3-methylbenzene (CID 142253201) is N'-[(3-ethylphenyl)methyl]propane-1,3-diamine;1-hexoxy-3-methylbenzene.
What is the SMILES notation for N'-[(3-ethylphenyl)methyl]propane-1,3-diamine;1-hexoxy-3-methylbenzene?
The canonical SMILES for N'-[(3-ethylphenyl)methyl]propane-1,3-diamine;1-hexoxy-3-methylbenzene is CCCCCCOc1cccc(C)c1.CCc1cccc(CNCCCN)c1.
What is the InChIKey of N'-[(3-ethylphenyl)methyl]propane-1,3-diamine;1-hexoxy-3-methylbenzene?
The InChIKey is AUTJRMYJKNRFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O.C12H20N2/c1-3-4-5-6-10-14-13-9-7-8-12(2)11-13;1-2-11-5-3-6-12(9-11)10-14-8-4-7-13/h7-9,11H,3-6,10H2,1-2H3;3,5-6,9,14H,2,4,7-8,10,13H2,1H3.
What are the key properties of N'-[(3-ethylphenyl)methyl]propane-1,3-diamine;1-hexoxy-3-methylbenzene?
N'-[(3-ethylphenyl)methyl]propane-1,3-diamine;1-hexoxy-3-methylbenzene has a molecular weight of 384.61 g/mol, XLogP of 5.64, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-ethylphenyl)methyl]propane-1,3-diamine;1-hexoxy-3-methylbenzene is sourced from PubChem (CID 142253201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).