N-[(1-methyltriazol-4-yl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine

C12H22N4O2 — CID 55113602

IUPACN-[(1-methyltriazol-4-yl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
SMILESCn1cc(CNCCCOCC2CCCO2)nn1
InChIInChI=1S/C12H22N4O2/c1-16-9-11(14-15-16)8-13-5-3-6-17-10-12-4-2-7-18-12/h9,12-13H,2-8,10H2,1H3
InChIKeyFKMPKJNAQKSTAP-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.49
Rot. Bonds8

About N-[(1-methyltriazol-4-yl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine

N-[(1-methyltriazol-4-yl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine (PubChem CID 55113602) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is N-[(1-methyltriazol-4-yl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine.

Molecular Properties

Compound NameN-[(1-methyltriazol-4-yl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
PubChem CID55113602
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC NameN-[(1-methyltriazol-4-yl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
SMILESCn1cc(CNCCCOCC2CCCO2)nn1
InChIInChI=1S/C12H22N4O2/c1-16-9-11(14-15-16)8-13-5-3-6-17-10-12-4-2-7-18-12/h9,12-13H,2-8,10H2,1H3
InChIKeyFKMPKJNAQKSTAP-UHFFFAOYSA-N
XLogP0.49
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methyltriazol-4-yl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 115682207
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 115885370
3-(oxolan-2-ylmethoxy)-N-(pyrazin-2-ylmethyl)propan-1-amine
CID 62762499
3-(oxolan-2-ylmethoxy)-N-(pyrimidin-5-ylmethyl)propan-1-amine
CID 62760624
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 43183574
N-[(2-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 43182486
N-[(6-methoxy-3-pyridinyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 114936359
N-(cyclopentylmethyl)-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 62070862
N-[(2-cyclopropylphenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 79883823
N-[(2,4-dichlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 43081326
N-[(3,4-difluorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 43182506
N-[(2-bromo-4-methylphenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 115556603

Frequently Asked Questions

What is the IUPAC name of N-[(1-methyltriazol-4-yl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
The IUPAC name of N-[(1-methyltriazol-4-yl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine (CID 55113602) is N-[(1-methyltriazol-4-yl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine.
What is the SMILES notation for N-[(1-methyltriazol-4-yl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
The canonical SMILES for N-[(1-methyltriazol-4-yl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine is Cn1cc(CNCCCOCC2CCCO2)nn1.
What is the InChIKey of N-[(1-methyltriazol-4-yl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
The InChIKey is FKMPKJNAQKSTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-16-9-11(14-15-16)8-13-5-3-6-17-10-12-4-2-7-18-12/h9,12-13H,2-8,10H2,1H3.
What are the key properties of N-[(1-methyltriazol-4-yl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
N-[(1-methyltriazol-4-yl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine has a molecular weight of 254.33 g/mol, XLogP of 0.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyltriazol-4-yl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine is sourced from PubChem (CID 55113602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).