(2-chloro-4-ethynyl-6-methoxyphenyl)methanamine

C10H10ClNO — CID 166458749

IUPAC(2-chloro-4-ethynyl-6-methoxyphenyl)methanamine
SMILESC#Cc1cc(Cl)c(CN)c(OC)c1
InChIInChI=1S/C10H10ClNO/c1-3-7-4-9(11)8(6-12)10(5-7)13-2/h1,4-5H,6,12H2,2H3
InChIKeyFRLQENQOWZVRDB-UHFFFAOYSA-N
MW195.65 g/mol
LogP1.79
Rot. Bonds2

About (2-chloro-4-ethynyl-6-methoxyphenyl)methanamine

(2-chloro-4-ethynyl-6-methoxyphenyl)methanamine (PubChem CID 166458749) has the molecular formula C10H10ClNO and a molecular weight of 195.65 g/mol. Its IUPAC name is (2-chloro-4-ethynyl-6-methoxyphenyl)methanamine.

Molecular Properties

Compound Name(2-chloro-4-ethynyl-6-methoxyphenyl)methanamine
PubChem CID166458749
Molecular FormulaC10H10ClNO
Molecular Weight195.65 g/mol
Exact Mass195.05
IUPAC Name(2-chloro-4-ethynyl-6-methoxyphenyl)methanamine
SMILESC#Cc1cc(Cl)c(CN)c(OC)c1
InChIInChI=1S/C10H10ClNO/c1-3-7-4-9(11)8(6-12)10(5-7)13-2/h1,4-5H,6,12H2,2H3
InChIKeyFRLQENQOWZVRDB-UHFFFAOYSA-N
XLogP1.79
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 51.79
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

tert-butyl N-[(2-chloro-4-ethynyl-6-methoxyphenyl)methyl]carbamate
CID 166459712
1,3-dichloro-5-ethynyl-2-methoxybenzene
CID 125479926
5-ethynyl-2-iodo-1,3-dimethoxybenzene
CID 134860651
(2,6-dimethoxy-4-methylphenyl)methanamine
CID 58024962
(4-benzyl-3-chloro-5-methoxyphenyl)methanamine
CID 91201266
4-(aminomethyl)-3-bromo-5-methoxybenzonitrile
CID 171014130
(4-bromo-2,6-dimethoxyphenyl)methanamine
CID 130139852
3-(3-chloro-4-methoxyphenyl)prop-2-yn-1-amine
CID 60802193
ethane;4-ethynyl-1,2-dimethoxybenzene
CID 91460620
3-chloro-5-ethynyl-2-methoxypyridine
CID 74890928
9-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-oxaspiro[5.5]undecane-8,10-dione
CID 90240829
3-(2-chloro-4,6-dimethoxyphenyl)propan-1-amine
CID 117331589

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-ethynyl-6-methoxyphenyl)methanamine?
The IUPAC name of (2-chloro-4-ethynyl-6-methoxyphenyl)methanamine (CID 166458749) is (2-chloro-4-ethynyl-6-methoxyphenyl)methanamine.
What is the SMILES notation for (2-chloro-4-ethynyl-6-methoxyphenyl)methanamine?
The canonical SMILES for (2-chloro-4-ethynyl-6-methoxyphenyl)methanamine is C#Cc1cc(Cl)c(CN)c(OC)c1.
What is the InChIKey of (2-chloro-4-ethynyl-6-methoxyphenyl)methanamine?
The InChIKey is FRLQENQOWZVRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO/c1-3-7-4-9(11)8(6-12)10(5-7)13-2/h1,4-5H,6,12H2,2H3.
What are the key properties of (2-chloro-4-ethynyl-6-methoxyphenyl)methanamine?
(2-chloro-4-ethynyl-6-methoxyphenyl)methanamine has a molecular weight of 195.65 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-ethynyl-6-methoxyphenyl)methanamine is sourced from PubChem (CID 166458749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).