N-[[4-(dimethoxymethyl)phenyl]methyl]prop-2-yn-1-amine

C13H17NO2 — CID 118266829

IUPACN-[[4-(dimethoxymethyl)phenyl]methyl]prop-2-yn-1-amine
SMILESC#CCNCc1ccc(C(OC)OC)cc1
InChIInChI=1S/C13H17NO2/c1-4-9-14-10-11-5-7-12(8-6-11)13(15-2)16-3/h1,5-8,13-14H,9-10H2,2-3H3
InChIKeyQGCWCPYKJYPUSM-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.70
Rot. Bonds6

About N-[[4-(dimethoxymethyl)phenyl]methyl]prop-2-yn-1-amine

N-[[4-(dimethoxymethyl)phenyl]methyl]prop-2-yn-1-amine (PubChem CID 118266829) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is N-[[4-(dimethoxymethyl)phenyl]methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[[4-(dimethoxymethyl)phenyl]methyl]prop-2-yn-1-amine
PubChem CID118266829
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC NameN-[[4-(dimethoxymethyl)phenyl]methyl]prop-2-yn-1-amine
SMILESC#CCNCc1ccc(C(OC)OC)cc1
InChIInChI=1S/C13H17NO2/c1-4-9-14-10-11-5-7-12(8-6-11)13(15-2)16-3/h1,5-8,13-14H,9-10H2,2-3H3
InChIKeyQGCWCPYKJYPUSM-UHFFFAOYSA-N
XLogP1.70
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid
CID 103230587
methyl 4-[(prop-2-ynylamino)methyl]benzoate;hydrochloride
CID 170912293
1-(dimethoxymethyl)-4-ethylbenzene
CID 20549049
N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-yn-1-amine
CID 158554259
2-[4-[(prop-2-ynylamino)methyl]phenoxy]acetonitrile
CID 43221239
N-[[4-(diethylaminomethyl)phenyl]methyl]prop-2-yn-1-amine
CID 60697149
N-[(4-pentoxyphenyl)methyl]prop-2-yn-1-amine
CID 29049488
2-[4-(dimethoxymethyl)phenyl]-N-methylethanamine
CID 84780792
dideuterio-[4-(dimethoxymethyl)phenyl]methanamine
CID 89477743
N-[(3,4-dibromophenyl)methyl]prop-2-yn-1-amine
CID 115692967
N-[[3-(difluoromethyl)phenyl]methyl]prop-2-yn-1-amine
CID 115525876
N-[(3-chloro-4-methylphenyl)methyl]prop-2-yn-1-amine
CID 106815995

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethoxymethyl)phenyl]methyl]prop-2-yn-1-amine?
The IUPAC name of N-[[4-(dimethoxymethyl)phenyl]methyl]prop-2-yn-1-amine (CID 118266829) is N-[[4-(dimethoxymethyl)phenyl]methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[[4-(dimethoxymethyl)phenyl]methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[[4-(dimethoxymethyl)phenyl]methyl]prop-2-yn-1-amine is C#CCNCc1ccc(C(OC)OC)cc1.
What is the InChIKey of N-[[4-(dimethoxymethyl)phenyl]methyl]prop-2-yn-1-amine?
The InChIKey is QGCWCPYKJYPUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-9-14-10-11-5-7-12(8-6-11)13(15-2)16-3/h1,5-8,13-14H,9-10H2,2-3H3.
What are the key properties of N-[[4-(dimethoxymethyl)phenyl]methyl]prop-2-yn-1-amine?
N-[[4-(dimethoxymethyl)phenyl]methyl]prop-2-yn-1-amine has a molecular weight of 219.28 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethoxymethyl)phenyl]methyl]prop-2-yn-1-amine is sourced from PubChem (CID 118266829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).