N-(2H-benzotriazol-5-ylmethyl)-3-methoxypropan-1-amine

C11H16N4O — CID 11558383

IUPACN-(2H-benzotriazol-5-ylmethyl)-3-methoxypropan-1-amine
SMILESCOCCCNCc1ccc2n[nH]nc2c1
InChIInChI=1S/C11H16N4O/c1-16-6-2-5-12-8-9-3-4-10-11(7-9)14-15-13-10/h3-4,7,12H,2,5-6,8H2,1H3,(H,13,14,15)
InChIKeyOHYPAWHVARAKRY-UHFFFAOYSA-N
MW220.28 g/mol
LogP1.08
Rot. Bonds6

About N-(2H-benzotriazol-5-ylmethyl)-3-methoxypropan-1-amine

N-(2H-benzotriazol-5-ylmethyl)-3-methoxypropan-1-amine (PubChem CID 11558383) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is N-(2H-benzotriazol-5-ylmethyl)-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-(2H-benzotriazol-5-ylmethyl)-3-methoxypropan-1-amine
PubChem CID11558383
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC NameN-(2H-benzotriazol-5-ylmethyl)-3-methoxypropan-1-amine
SMILESCOCCCNCc1ccc2n[nH]nc2c1
InChIInChI=1S/C11H16N4O/c1-16-6-2-5-12-8-9-3-4-10-11(7-9)14-15-13-10/h3-4,7,12H,2,5-6,8H2,1H3,(H,13,14,15)
InChIKeyOHYPAWHVARAKRY-UHFFFAOYSA-N
XLogP1.08
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2H-benzotriazol-5-ylmethyl)ethanamine
CID 63322120
N-[(4-chloro-3-methylphenyl)methyl]-3-methoxypropan-1-amine
CID 103990923
N-[(4-chlorophenyl)methyl]-3-methoxypropan-1-amine;hydrochloride
CID 17206437
N-[(3,5-dimethoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 28674357
4-[(3-methoxypropylamino)methyl]-N,N-dimethylaniline;dihydrochloride
CID 17207022
N-[(3-fluoro-4-methylphenyl)methyl]-5-methoxypentan-1-amine
CID 103654079
N-[(3-bromo-4-methylphenyl)methyl]-5-methoxypentan-1-amine
CID 103880524
N-(isoquinolin-6-ylmethyl)-3-(2-methoxyethoxy)propan-1-amine
CID 107037714
3-methoxy-N-(thieno[3,2-b]pyridin-6-ylmethyl)propan-1-amine
CID 115765551
3-methoxy-N-[(3-methoxy-4-pentoxyphenyl)methyl]propan-1-amine
CID 54849470
3-methoxy-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine
CID 115685471
3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 28673176

Frequently Asked Questions

What is the IUPAC name of N-(2H-benzotriazol-5-ylmethyl)-3-methoxypropan-1-amine?
The IUPAC name of N-(2H-benzotriazol-5-ylmethyl)-3-methoxypropan-1-amine (CID 11558383) is N-(2H-benzotriazol-5-ylmethyl)-3-methoxypropan-1-amine.
What is the SMILES notation for N-(2H-benzotriazol-5-ylmethyl)-3-methoxypropan-1-amine?
The canonical SMILES for N-(2H-benzotriazol-5-ylmethyl)-3-methoxypropan-1-amine is COCCCNCc1ccc2n[nH]nc2c1.
What is the InChIKey of N-(2H-benzotriazol-5-ylmethyl)-3-methoxypropan-1-amine?
The InChIKey is OHYPAWHVARAKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-16-6-2-5-12-8-9-3-4-10-11(7-9)14-15-13-10/h3-4,7,12H,2,5-6,8H2,1H3,(H,13,14,15).
What are the key properties of N-(2H-benzotriazol-5-ylmethyl)-3-methoxypropan-1-amine?
N-(2H-benzotriazol-5-ylmethyl)-3-methoxypropan-1-amine has a molecular weight of 220.28 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2H-benzotriazol-5-ylmethyl)-3-methoxypropan-1-amine is sourced from PubChem (CID 11558383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).