N-butyl-2,3-dichloro-4-(pyridin-2-ylmethoxy)aniline

C16H18Cl2N2O — CID 19814414

IUPACN-butyl-2,3-dichloro-4-(pyridin-2-ylmethoxy)aniline
SMILESCCCCNc1ccc(OCc2ccccn2)c(Cl)c1Cl
InChIInChI=1S/C16H18Cl2N2O/c1-2-3-9-20-13-7-8-14(16(18)15(13)17)21-11-12-6-4-5-10-19-12/h4-8,10,20H,2-3,9,11H2,1H3
InChIKeyBSPHXVVITSFQFS-UHFFFAOYSA-N
MW325.24 g/mol
LogP5.18
Rot. Bonds7

About N-butyl-2,3-dichloro-4-(pyridin-2-ylmethoxy)aniline

N-butyl-2,3-dichloro-4-(pyridin-2-ylmethoxy)aniline (PubChem CID 19814414) has the molecular formula C16H18Cl2N2O and a molecular weight of 325.24 g/mol. Its IUPAC name is N-butyl-2,3-dichloro-4-(pyridin-2-ylmethoxy)aniline.

Molecular Properties

Compound NameN-butyl-2,3-dichloro-4-(pyridin-2-ylmethoxy)aniline
PubChem CID19814414
Molecular FormulaC16H18Cl2N2O
Molecular Weight325.24 g/mol
Exact Mass324.08
IUPAC NameN-butyl-2,3-dichloro-4-(pyridin-2-ylmethoxy)aniline
SMILESCCCCNc1ccc(OCc2ccccn2)c(Cl)c1Cl
InChIInChI=1S/C16H18Cl2N2O/c1-2-3-9-20-13-7-8-14(16(18)15(13)17)21-11-12-6-4-5-10-19-12/h4-8,10,20H,2-3,9,11H2,1H3
InChIKeyBSPHXVVITSFQFS-UHFFFAOYSA-N
XLogP5.18
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.24
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-N-butyl-5-(pyridin-2-ylmethoxy)pyrimidine-2,4-diamine
CID 71155558
N-butylpyridin-2-amine
CID 14322668
8-chloro-N-heptylquinolin-5-amine
CID 43731731
N-(pyridin-2-ylmethoxy)methanamine
CID 58351102
3-chloro-N,N-dimethyl-4-(pyridin-2-ylmethoxy)aniline
CID 130196962
1-[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hexan-1-amine
CID 67689826
1-[5-chloro-2-(pyridin-2-ylmethoxy)phenyl]ethanamine
CID 55031302
2-[(2-chloro-4-propan-2-yloxyphenoxy)methyl]pyridine
CID 137421499
2-methyl-N-(3-pyridin-2-ylpropyl)aniline
CID 83456107
2-[(2-bromo-4-tert-butylphenoxy)methyl]pyridine
CID 170931613
5-methoxy-2-(pyridin-2-ylmethoxy)aniline
CID 16775223
N-(pyridin-2-ylmethoxy)butanamide;hydrochloride
CID 18406825

Frequently Asked Questions

What is the IUPAC name of N-butyl-2,3-dichloro-4-(pyridin-2-ylmethoxy)aniline?
The IUPAC name of N-butyl-2,3-dichloro-4-(pyridin-2-ylmethoxy)aniline (CID 19814414) is N-butyl-2,3-dichloro-4-(pyridin-2-ylmethoxy)aniline.
What is the SMILES notation for N-butyl-2,3-dichloro-4-(pyridin-2-ylmethoxy)aniline?
The canonical SMILES for N-butyl-2,3-dichloro-4-(pyridin-2-ylmethoxy)aniline is CCCCNc1ccc(OCc2ccccn2)c(Cl)c1Cl.
What is the InChIKey of N-butyl-2,3-dichloro-4-(pyridin-2-ylmethoxy)aniline?
The InChIKey is BSPHXVVITSFQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O/c1-2-3-9-20-13-7-8-14(16(18)15(13)17)21-11-12-6-4-5-10-19-12/h4-8,10,20H,2-3,9,11H2,1H3.
What are the key properties of N-butyl-2,3-dichloro-4-(pyridin-2-ylmethoxy)aniline?
N-butyl-2,3-dichloro-4-(pyridin-2-ylmethoxy)aniline has a molecular weight of 325.24 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,3-dichloro-4-(pyridin-2-ylmethoxy)aniline is sourced from PubChem (CID 19814414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).