N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]propan-1-amine

C14H18ClNO — CID 112609473

IUPACN-[(2-but-2-ynoxy-3-chlorophenyl)methyl]propan-1-amine
SMILESCC#CCOc1c(Cl)cccc1CNCCC
InChIInChI=1S/C14H18ClNO/c1-3-5-10-17-14-12(11-16-9-4-2)7-6-8-13(14)15/h6-8,16H,4,9-11H2,1-2H3
InChIKeyZVOIEWJVJDCSOS-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.24
Rot. Bonds6

About N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]propan-1-amine

N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]propan-1-amine (PubChem CID 112609473) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-but-2-ynoxy-3-chlorophenyl)methyl]propan-1-amine
PubChem CID112609473
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC NameN-[(2-but-2-ynoxy-3-chlorophenyl)methyl]propan-1-amine
SMILESCC#CCOc1c(Cl)cccc1CNCCC
InChIInChI=1S/C14H18ClNO/c1-3-5-10-17-14-12(11-16-9-4-2)7-6-8-13(14)15/h6-8,16H,4,9-11H2,1-2H3
InChIKeyZVOIEWJVJDCSOS-UHFFFAOYSA-N
XLogP3.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.24
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-but-2-ynoxy-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 112610592
2-but-2-ynoxy-1,3-dichlorobenzene
CID 130635174
4-[2-chloro-6-(propylaminomethyl)phenoxy]butanenitrile
CID 112609440
N-[(3-chloro-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 112609432
2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile
CID 112610606
N-[[3-chloro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine
CID 115953152
N-[[3-chloro-2-[(6-methyl-2-pyridinyl)methoxy]phenyl]methyl]propan-1-amine
CID 115953214
methyl 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanoate
CID 115953074
N-[(3-bromo-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 61390672
N-[(3-bromo-2-but-2-ynoxyphenyl)methyl]-2-methoxyethanamine
CID 63059055
propan-2-yl 2-[2-chloro-6-(propylaminomethyl)phenoxy]acetate
CID 115953158
N-[(3-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine
CID 104804602

Frequently Asked Questions

What is the IUPAC name of N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]propan-1-amine (CID 112609473) is N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]propan-1-amine is CC#CCOc1c(Cl)cccc1CNCCC.
What is the InChIKey of N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]propan-1-amine?
The InChIKey is ZVOIEWJVJDCSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-3-5-10-17-14-12(11-16-9-4-2)7-6-8-13(14)15/h6-8,16H,4,9-11H2,1-2H3.
What are the key properties of N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]propan-1-amine?
N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]propan-1-amine has a molecular weight of 251.76 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 112609473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).