N-[(5-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine

C14H19NO — CID 63323347

IUPACN-[(5-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
SMILESC#CCOc1ccc(C)cc1CNCCC
InChIInChI=1S/C14H19NO/c1-4-8-15-11-13-10-12(3)6-7-14(13)16-9-5-2/h2,6-7,10,15H,4,8-9,11H2,1,3H3
InChIKeyMROHCCYUJOKVND-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.51
Rot. Bonds6

About N-[(5-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine

N-[(5-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine (PubChem CID 63323347) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is N-[(5-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
PubChem CID63323347
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC NameN-[(5-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
SMILESC#CCOc1ccc(C)cc1CNCCC
InChIInChI=1S/C14H19NO/c1-4-8-15-11-13-10-12(3)6-7-14(13)16-9-5-2/h2,6-7,10,15H,4,8-9,11H2,1,3H3
InChIKeyMROHCCYUJOKVND-UHFFFAOYSA-N
XLogP2.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(2-fluoroethoxy)-5-methylphenyl]methyl]propan-1-amine
CID 80699310
N-[[2-(2-ethoxyethoxy)-5-methylphenyl]methyl]propan-1-amine
CID 63323300
N-[[2-[2-(diethylamino)ethoxy]-5-methylphenyl]methyl]propan-1-amine
CID 63323050
N-[[5-methyl-2-(2-phenylethoxy)phenyl]methyl]propan-1-amine
CID 63486581
N-[(5-methyl-2-propoxyphenyl)methyl]butan-1-amine
CID 97179196
2-[2-(ethylaminomethyl)-4-methylphenoxy]acetonitrile
CID 63323548
N-[[5-methyl-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]propan-1-amine
CID 63323303
N-[[2-[2-(3-methoxypropoxy)ethoxy]-5-methylphenyl]methyl]propan-1-amine
CID 103177793
2-[1-[[4-methyl-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile
CID 65480128
1-(5-methyl-2-prop-2-ynoxyphenyl)propan-2-amine
CID 63326075
N-[(5-methyl-2-pentan-2-yloxyphenyl)methyl]propan-1-amine
CID 114013308
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline
CID 60781442

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine (CID 63323347) is N-[(5-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine is C#CCOc1ccc(C)cc1CNCCC.
What is the InChIKey of N-[(5-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine?
The InChIKey is MROHCCYUJOKVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-4-8-15-11-13-10-12(3)6-7-14(13)16-9-5-2/h2,6-7,10,15H,4,8-9,11H2,1,3H3.
What are the key properties of N-[(5-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine?
N-[(5-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine has a molecular weight of 217.31 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 63323347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).