N-[2-[2-[2-[2-[4-[(3-methylphenyl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine

C21H34N4O3 — CID 167651997

IUPACN-[2-[2-[2-[2-[4-[(3-methylphenyl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine
SMILESCc1cccc(Cc2cn(CCOCCOCCOCCNC(C)C)nn2)c1
InChIInChI=1S/C21H34N4O3/c1-18(2)22-7-9-26-11-13-28-14-12-27-10-8-25-17-21(23-24-25)16-20-6-4-5-19(3)15-20/h4-6,15,17-18,22H,7-14,16H2,1-3H3
InChIKeyREXANOYGKSXMOR-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.23
Rot. Bonds15

About N-[2-[2-[2-[2-[4-[(3-methylphenyl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine

N-[2-[2-[2-[2-[4-[(3-methylphenyl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine (PubChem CID 167651997) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[4-[(3-methylphenyl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[4-[(3-methylphenyl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine
PubChem CID167651997
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC NameN-[2-[2-[2-[2-[4-[(3-methylphenyl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine
SMILESCc1cccc(Cc2cn(CCOCCOCCOCCNC(C)C)nn2)c1
InChIInChI=1S/C21H34N4O3/c1-18(2)22-7-9-26-11-13-28-14-12-27-10-8-25-17-21(23-24-25)16-20-6-4-5-19(3)15-20/h4-6,15,17-18,22H,7-14,16H2,1-3H3
InChIKeyREXANOYGKSXMOR-UHFFFAOYSA-N
XLogP2.23
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]triazol-1-yl]ethanol
CID 81363740
N-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]triazol-4-yl]methyl]propan-2-amine
CID 55076942
(1R)-1-(3-methylphenyl)-N-(2-propoxyethyl)ethanamine
CID 106452285
ethane;2-[2-[2-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]-N-methylethanamine
CID 144977278
N-[2-(3-methylphenyl)ethyl]propan-2-amine
CID 62315169
N-[[1-[2-(2-chloro-4-methylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
CID 62672051
N-methyl-2-[2-[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 155582503
(1S)-N-[2-(3-methylbutoxy)ethyl]-1-(3-methylphenyl)ethanamine
CID 81360285
N-[2-[2-[(1-propan-2-yltriazol-4-yl)methoxy]ethoxy]ethyl]propan-2-amine
CID 171106565
(1S)-N-(2-butoxyethyl)-1-(3-methylphenyl)ethanamine
CID 81361060
4-(bromomethyl)-1-[2-(3-methylphenoxy)ethyl]triazole
CID 62401618
3-[4-[[(3-methylphenyl)methylamino]methyl]triazol-1-yl]propan-1-ol
CID 66269485

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[4-[(3-methylphenyl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine?
The IUPAC name of N-[2-[2-[2-[2-[4-[(3-methylphenyl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine (CID 167651997) is N-[2-[2-[2-[2-[4-[(3-methylphenyl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine.
What is the SMILES notation for N-[2-[2-[2-[2-[4-[(3-methylphenyl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine?
The canonical SMILES for N-[2-[2-[2-[2-[4-[(3-methylphenyl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine is Cc1cccc(Cc2cn(CCOCCOCCOCCNC(C)C)nn2)c1.
What is the InChIKey of N-[2-[2-[2-[2-[4-[(3-methylphenyl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine?
The InChIKey is REXANOYGKSXMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-18(2)22-7-9-26-11-13-28-14-12-27-10-8-25-17-21(23-24-25)16-20-6-4-5-19(3)15-20/h4-6,15,17-18,22H,7-14,16H2,1-3H3.
What are the key properties of N-[2-[2-[2-[2-[4-[(3-methylphenyl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine?
N-[2-[2-[2-[2-[4-[(3-methylphenyl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine has a molecular weight of 390.53 g/mol, XLogP of 2.23, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[4-[(3-methylphenyl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine is sourced from PubChem (CID 167651997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).