3-[2-[(3-chloro-4-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine

C14H11ClN2O3S — CID 62112289

IUPAC3-[2-[(3-chloro-4-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
SMILESNCC#Cc1ccsc1COc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H11ClN2O3S/c15-12-8-11(3-4-13(12)17(18)19)20-9-14-10(2-1-6-16)5-7-21-14/h3-5,7-8H,6,9,16H2
InChIKeyXJYJGYBUYDRQDN-UHFFFAOYSA-N
MW322.77 g/mol
LogP3.20
Rot. Bonds4

About 3-[2-[(3-chloro-4-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine

3-[2-[(3-chloro-4-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine (PubChem CID 62112289) has the molecular formula C14H11ClN2O3S and a molecular weight of 322.77 g/mol. Its IUPAC name is 3-[2-[(3-chloro-4-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-[(3-chloro-4-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
PubChem CID62112289
Molecular FormulaC14H11ClN2O3S
Molecular Weight322.77 g/mol
Exact Mass322.02
IUPAC Name3-[2-[(3-chloro-4-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
SMILESNCC#Cc1ccsc1COc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H11ClN2O3S/c15-12-8-11(3-4-13(12)17(18)19)20-9-14-10(2-1-6-16)5-7-21-14/h3-5,7-8H,6,9,16H2
InChIKeyXJYJGYBUYDRQDN-UHFFFAOYSA-N
XLogP3.20
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(3-chloro-4-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 63879184
3-[2-[(5-chloro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 62306222
3-[2-[(4-methylsulfanylphenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 55246355
3-[2-[(3-chloro-2-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 116689851
2-chloro-1-nitro-4-[(4-nitrophenyl)methoxy]benzene
CID 78977048
2-[(3-chloro-4-nitrophenoxy)methyl]benzonitrile
CID 47443114
1-(3-bromothiophen-2-yl)-2-(3-chloro-4-nitrophenoxy)ethanone
CID 47443101
2-chloro-4-(2-methylprop-2-enoxy)-1-nitrobenzene
CID 78977095
2-chloro-1-nitro-4-(phenylmethoxymethoxy)benzene
CID 104597857
3-(2-chlorothiophen-3-yl)prop-2-yn-1-amine
CID 130604994
5-[(3-chloro-4-nitrophenoxy)methyl]furan-2-carbohydrazide
CID 63570004
4-(3-chloro-4-nitrophenoxy)butan-2-one
CID 62111779

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-chloro-4-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-[(3-chloro-4-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine (CID 62112289) is 3-[2-[(3-chloro-4-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-[(3-chloro-4-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-[(3-chloro-4-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine is NCC#Cc1ccsc1COc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-[2-[(3-chloro-4-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine?
The InChIKey is XJYJGYBUYDRQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3S/c15-12-8-11(3-4-13(12)17(18)19)20-9-14-10(2-1-6-16)5-7-21-14/h3-5,7-8H,6,9,16H2.
What are the key properties of 3-[2-[(3-chloro-4-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine?
3-[2-[(3-chloro-4-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine has a molecular weight of 322.77 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-chloro-4-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine is sourced from PubChem (CID 62112289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).