N-[(2-but-2-ynoxy-5-chlorophenyl)methyl]propan-2-amine

C14H18ClNO — CID 62310320

IUPACN-[(2-but-2-ynoxy-5-chlorophenyl)methyl]propan-2-amine
SMILESCC#CCOc1ccc(Cl)cc1CNC(C)C
InChIInChI=1S/C14H18ClNO/c1-4-5-8-17-14-7-6-13(15)9-12(14)10-16-11(2)3/h6-7,9,11,16H,8,10H2,1-3H3
InChIKeyGUGIJNVZJSEDGF-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.24
Rot. Bonds5

About N-[(2-but-2-ynoxy-5-chlorophenyl)methyl]propan-2-amine

N-[(2-but-2-ynoxy-5-chlorophenyl)methyl]propan-2-amine (PubChem CID 62310320) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is N-[(2-but-2-ynoxy-5-chlorophenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(2-but-2-ynoxy-5-chlorophenyl)methyl]propan-2-amine
PubChem CID62310320
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC NameN-[(2-but-2-ynoxy-5-chlorophenyl)methyl]propan-2-amine
SMILESCC#CCOc1ccc(Cl)cc1CNC(C)C
InChIInChI=1S/C14H18ClNO/c1-4-5-8-17-14-7-6-13(15)9-12(14)10-16-11(2)3/h6-7,9,11,16H,8,10H2,1-3H3
InChIKeyGUGIJNVZJSEDGF-UHFFFAOYSA-N
XLogP3.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-but-2-ynoxy-5-chlorophenyl)methyl]-2-methylpropan-2-amine
CID 63056712
N-[[5-chloro-2-(2-methylbutoxy)phenyl]methyl]propan-2-amine
CID 63501502
N-[(2-but-2-ynoxy-3,5-dichlorophenyl)methyl]propan-2-amine
CID 55057886
N-[(2-butoxy-5-chlorophenyl)methyl]propan-2-amine
CID 43278029
N-[[5-chloro-2-(2,2-difluoroethoxy)phenyl]methyl]propan-2-amine
CID 54939567
N-[(4-but-2-ynoxy-3-fluorophenyl)methyl]propan-2-amine
CID 107687869
2-[4-chloro-2-[(propan-2-ylamino)methyl]phenoxy]acetic acid
CID 102535929
N-[(6-but-2-ynoxy-1,3-benzodioxol-5-yl)methyl]propan-2-amine
CID 62311524
N-[[5-chloro-2-(2,3-dichloroprop-2-enoxy)phenyl]methyl]propan-2-amine
CID 79167603
1-but-2-ynoxy-4-chloro-2-methoxybenzene
CID 131198166
N-[[5-chloro-2-(2-propylsulfonylethoxy)phenyl]methyl]propan-2-amine
CID 106722012
N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-chlorophenyl]methyl]propan-2-amine
CID 63501318

Frequently Asked Questions

What is the IUPAC name of N-[(2-but-2-ynoxy-5-chlorophenyl)methyl]propan-2-amine?
The IUPAC name of N-[(2-but-2-ynoxy-5-chlorophenyl)methyl]propan-2-amine (CID 62310320) is N-[(2-but-2-ynoxy-5-chlorophenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(2-but-2-ynoxy-5-chlorophenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(2-but-2-ynoxy-5-chlorophenyl)methyl]propan-2-amine is CC#CCOc1ccc(Cl)cc1CNC(C)C.
What is the InChIKey of N-[(2-but-2-ynoxy-5-chlorophenyl)methyl]propan-2-amine?
The InChIKey is GUGIJNVZJSEDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-4-5-8-17-14-7-6-13(15)9-12(14)10-16-11(2)3/h6-7,9,11,16H,8,10H2,1-3H3.
What are the key properties of N-[(2-but-2-ynoxy-5-chlorophenyl)methyl]propan-2-amine?
N-[(2-but-2-ynoxy-5-chlorophenyl)methyl]propan-2-amine has a molecular weight of 251.76 g/mol, XLogP of 3.24, 5 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-5-chlorophenyl)methyl]propan-2-amine is sourced from PubChem (CID 62310320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).