N-[(4-but-3-ynoxy-3-chloro-5-methoxyphenyl)methyl]ethanamine

C14H18ClNO2 — CID 60878171

IUPACN-[(4-but-3-ynoxy-3-chloro-5-methoxyphenyl)methyl]ethanamine
SMILESC#CCCOc1c(Cl)cc(CNCC)cc1OC
InChIInChI=1S/C14H18ClNO2/c1-4-6-7-18-14-12(15)8-11(10-16-5-2)9-13(14)17-3/h1,8-9,16H,5-7,10H2,2-3H3
InChIKeyPFQPBMHCXATDNB-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.86
Rot. Bonds7

About N-[(4-but-3-ynoxy-3-chloro-5-methoxyphenyl)methyl]ethanamine

N-[(4-but-3-ynoxy-3-chloro-5-methoxyphenyl)methyl]ethanamine (PubChem CID 60878171) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is N-[(4-but-3-ynoxy-3-chloro-5-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-but-3-ynoxy-3-chloro-5-methoxyphenyl)methyl]ethanamine
PubChem CID60878171
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC NameN-[(4-but-3-ynoxy-3-chloro-5-methoxyphenyl)methyl]ethanamine
SMILESC#CCCOc1c(Cl)cc(CNCC)cc1OC
InChIInChI=1S/C14H18ClNO2/c1-4-6-7-18-14-12(15)8-11(10-16-5-2)9-13(14)17-3/h1,8-9,16H,5-7,10H2,2-3H3
InChIKeyPFQPBMHCXATDNB-UHFFFAOYSA-N
XLogP2.86
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)methyl]ethanamine
CID 55028387
N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215592
ethyl 2-[2-chloro-4-(ethylaminomethyl)-6-methoxyphenoxy]acetate
CID 60879110
2-[2-chloro-4-(ethylaminomethyl)-6-methoxyphenoxy]-N,N-dimethylacetamide
CID 43276554
N-[(4-but-3-ynoxy-3,5-dimethoxyphenyl)methyl]propan-2-amine
CID 60889840
N-[[3-chloro-5-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062852
N-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 43276563
N-[[3-chloro-4-(3-fluoropropoxy)-5-methoxyphenyl]methyl]propan-1-amine
CID 81106399
N-[(3,5-dibromo-4-pent-4-ynoxyphenyl)methyl]ethanamine
CID 107742221
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29226358
N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine
CID 4715962
2-[2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]ethylamino]ethanol
CID 4721160

Frequently Asked Questions

What is the IUPAC name of N-[(4-but-3-ynoxy-3-chloro-5-methoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(4-but-3-ynoxy-3-chloro-5-methoxyphenyl)methyl]ethanamine (CID 60878171) is N-[(4-but-3-ynoxy-3-chloro-5-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-but-3-ynoxy-3-chloro-5-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-but-3-ynoxy-3-chloro-5-methoxyphenyl)methyl]ethanamine is C#CCCOc1c(Cl)cc(CNCC)cc1OC.
What is the InChIKey of N-[(4-but-3-ynoxy-3-chloro-5-methoxyphenyl)methyl]ethanamine?
The InChIKey is PFQPBMHCXATDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-4-6-7-18-14-12(15)8-11(10-16-5-2)9-13(14)17-3/h1,8-9,16H,5-7,10H2,2-3H3.
What are the key properties of N-[(4-but-3-ynoxy-3-chloro-5-methoxyphenyl)methyl]ethanamine?
N-[(4-but-3-ynoxy-3-chloro-5-methoxyphenyl)methyl]ethanamine has a molecular weight of 267.76 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-but-3-ynoxy-3-chloro-5-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 60878171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).