N-[(4-but-2-ynoxyphenyl)methyl]propan-2-amine

C14H19NO — CID 62312497

IUPACN-[(4-but-2-ynoxyphenyl)methyl]propan-2-amine
SMILESCC#CCOc1ccc(CNC(C)C)cc1
InChIInChI=1S/C14H19NO/c1-4-5-10-16-14-8-6-13(7-9-14)11-15-12(2)3/h6-9,12,15H,10-11H2,1-3H3
InChIKeyKCYSXFFCDFKYEU-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.59
Rot. Bonds5

About N-[(4-but-2-ynoxyphenyl)methyl]propan-2-amine

N-[(4-but-2-ynoxyphenyl)methyl]propan-2-amine (PubChem CID 62312497) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is N-[(4-but-2-ynoxyphenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(4-but-2-ynoxyphenyl)methyl]propan-2-amine
PubChem CID62312497
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC NameN-[(4-but-2-ynoxyphenyl)methyl]propan-2-amine
SMILESCC#CCOc1ccc(CNC(C)C)cc1
InChIInChI=1S/C14H19NO/c1-4-5-10-16-14-8-6-13(7-9-14)11-15-12(2)3/h6-9,12,15H,10-11H2,1-3H3
InChIKeyKCYSXFFCDFKYEU-UHFFFAOYSA-N
XLogP2.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-but-2-ynoxyphenyl)methyl]-2-methylpropan-1-amine
CID 55146246
N-[(4-but-2-ynoxy-3-fluorophenyl)methyl]propan-2-amine
CID 107687869
N-[[4-[(4-methoxyphenoxy)methyl]phenyl]methyl]propan-2-amine
CID 62459407
N-[(4-pentoxyphenyl)methyl]propan-2-amine
CID 29288376
N-[(3-but-2-ynoxy-4-nitrophenyl)methyl]propan-2-amine
CID 62309723
(1R)-1-(4-but-2-ynoxyphenyl)ethanamine
CID 63367525
N-[[4-[(4-bromophenoxy)methyl]phenyl]methyl]propan-2-amine
CID 63497866
N-[[4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-2-amine
CID 60878379
methyl 2-amino-3-(4-but-2-ynoxyphenyl)propanoate;hydrochloride
CID 67118244
N-[[4-(4-chlorophenoxy)phenyl]methyl]propan-2-amine
CID 43282998
N-[[4-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-2-amine
CID 106721971
2-[4-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]acetonitrile
CID 43776316

Frequently Asked Questions

What is the IUPAC name of N-[(4-but-2-ynoxyphenyl)methyl]propan-2-amine?
The IUPAC name of N-[(4-but-2-ynoxyphenyl)methyl]propan-2-amine (CID 62312497) is N-[(4-but-2-ynoxyphenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(4-but-2-ynoxyphenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(4-but-2-ynoxyphenyl)methyl]propan-2-amine is CC#CCOc1ccc(CNC(C)C)cc1.
What is the InChIKey of N-[(4-but-2-ynoxyphenyl)methyl]propan-2-amine?
The InChIKey is KCYSXFFCDFKYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-4-5-10-16-14-8-6-13(7-9-14)11-15-12(2)3/h6-9,12,15H,10-11H2,1-3H3.
What are the key properties of N-[(4-but-2-ynoxyphenyl)methyl]propan-2-amine?
N-[(4-but-2-ynoxyphenyl)methyl]propan-2-amine has a molecular weight of 217.31 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-but-2-ynoxyphenyl)methyl]propan-2-amine is sourced from PubChem (CID 62312497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).