N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylethanamine

C16H19ClN2O2 — CID 63625517

IUPACN-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylethanamine
SMILESCOc1ccc(CNCCc2cccnc2)c(Cl)c1OC
InChIInChI=1S/C16H19ClN2O2/c1-20-14-6-5-13(15(17)16(14)21-2)11-19-9-7-12-4-3-8-18-10-12/h3-6,8,10,19H,7,9,11H2,1-2H3
InChIKeyCYYCUIBCEWEKGN-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.08
Rot. Bonds7

About N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylethanamine

N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylethanamine (PubChem CID 63625517) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylethanamine.

Molecular Properties

Compound NameN-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylethanamine
PubChem CID63625517
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC NameN-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylethanamine
SMILESCOc1ccc(CNCCc2cccnc2)c(Cl)c1OC
InChIInChI=1S/C16H19ClN2O2/c1-20-14-6-5-13(15(17)16(14)21-2)11-19-9-7-12-4-3-8-18-10-12/h3-6,8,10,19H,7,9,11H2,1-2H3
InChIKeyCYYCUIBCEWEKGN-UHFFFAOYSA-N
XLogP3.08
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-pyridin-3-yl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 1075948
4-chloro-2-methoxy-6-[(2-pyridin-3-ylethylamino)methyl]phenol
CID 104646102
5-methoxy-2-[(2-pyridin-3-ylethylamino)methyl]phenol
CID 61261961
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-(6-methyl-3-pyridinyl)methanamine
CID 63625015
N-[(4-chloro-2-fluorophenyl)methyl]-2-pyridin-3-ylethanamine
CID 114842036
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63625363
1-(2-chloro-3,4-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)methanamine
CID 63625676
N-[(2-methylphenyl)methyl]-2-pyridin-3-ylethanamine
CID 60761777
N-[(3-butoxy-4-methoxyphenyl)methyl]-2-pyridin-3-ylethanamine
CID 86984400
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 54855342
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 119126501
N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]methanesulfonamide
CID 63627447

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylethanamine?
The IUPAC name of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylethanamine (CID 63625517) is N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylethanamine.
What is the SMILES notation for N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylethanamine?
The canonical SMILES for N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylethanamine is COc1ccc(CNCCc2cccnc2)c(Cl)c1OC.
What is the InChIKey of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylethanamine?
The InChIKey is CYYCUIBCEWEKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-20-14-6-5-13(15(17)16(14)21-2)11-19-9-7-12-4-3-8-18-10-12/h3-6,8,10,19H,7,9,11H2,1-2H3.
What are the key properties of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylethanamine?
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylethanamine has a molecular weight of 306.79 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylethanamine is sourced from PubChem (CID 63625517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).