N-(4-chloro-2,2-dimethylbutyl)-3-ethoxypyridin-2-amine

C13H21ClN2O — CID 106141771

IUPACN-(4-chloro-2,2-dimethylbutyl)-3-ethoxypyridin-2-amine
SMILESCCOc1cccnc1NCC(C)(C)CCCl
InChIInChI=1S/C13H21ClN2O/c1-4-17-11-6-5-9-15-12(11)16-10-13(2,3)7-8-14/h5-6,9H,4,7-8,10H2,1-3H3,(H,15,16)
InChIKeyRMXVBVHKKOGFSO-UHFFFAOYSA-N
MW256.78 g/mol
LogP3.55
Rot. Bonds7

About N-(4-chloro-2,2-dimethylbutyl)-3-ethoxypyridin-2-amine

N-(4-chloro-2,2-dimethylbutyl)-3-ethoxypyridin-2-amine (PubChem CID 106141771) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is N-(4-chloro-2,2-dimethylbutyl)-3-ethoxypyridin-2-amine.

Molecular Properties

Compound NameN-(4-chloro-2,2-dimethylbutyl)-3-ethoxypyridin-2-amine
PubChem CID106141771
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC NameN-(4-chloro-2,2-dimethylbutyl)-3-ethoxypyridin-2-amine
SMILESCCOc1cccnc1NCC(C)(C)CCCl
InChIInChI=1S/C13H21ClN2O/c1-4-17-11-6-5-9-15-12(11)16-10-13(2,3)7-8-14/h5-6,9H,4,7-8,10H2,1-3H3,(H,15,16)
InChIKeyRMXVBVHKKOGFSO-UHFFFAOYSA-N
XLogP3.55
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(chloromethyl)-2-ethylbutyl]-3-ethoxypyridin-2-amine
CID 106252954
3-bromo-N-(4-chloro-2,2-dimethylbutyl)pyridin-2-amine
CID 106141347
3-ethoxy-N-(2,2,3-trimethylbutyl)pyridin-2-amine
CID 114100789
3-ethoxy-N-(2-methoxy-2-methylpropyl)pyridin-2-amine
CID 104762551
N-(6-chlorohexyl)-3-ethoxypyridin-2-amine
CID 107846423
2,2-dimethyl-N-(3-propoxy-2-pyridinyl)pentane-1,5-diamine
CID 106142911
3-ethoxy-N-(3-methylbut-2-enyl)pyridin-2-amine
CID 106191598
N-(2-methyl-2-methylsulfanylpropyl)-3-propoxypyridin-2-amine
CID 113479021
4-chloro-2,2-dimethyl-N-(pyrimidin-2-ylmethyl)butan-1-amine
CID 106140431
4-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-2,2-dimethylbutan-1-amine
CID 106140011
N-(4-chloro-1-methoxybutan-2-yl)-3-ethoxypyridin-2-amine
CID 106154134
N-(5-chloro-2,2-dimethylpentyl)pyrimidin-2-amine
CID 106142341

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,2-dimethylbutyl)-3-ethoxypyridin-2-amine?
The IUPAC name of N-(4-chloro-2,2-dimethylbutyl)-3-ethoxypyridin-2-amine (CID 106141771) is N-(4-chloro-2,2-dimethylbutyl)-3-ethoxypyridin-2-amine.
What is the SMILES notation for N-(4-chloro-2,2-dimethylbutyl)-3-ethoxypyridin-2-amine?
The canonical SMILES for N-(4-chloro-2,2-dimethylbutyl)-3-ethoxypyridin-2-amine is CCOc1cccnc1NCC(C)(C)CCCl.
What is the InChIKey of N-(4-chloro-2,2-dimethylbutyl)-3-ethoxypyridin-2-amine?
The InChIKey is RMXVBVHKKOGFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-4-17-11-6-5-9-15-12(11)16-10-13(2,3)7-8-14/h5-6,9H,4,7-8,10H2,1-3H3,(H,15,16).
What are the key properties of N-(4-chloro-2,2-dimethylbutyl)-3-ethoxypyridin-2-amine?
N-(4-chloro-2,2-dimethylbutyl)-3-ethoxypyridin-2-amine has a molecular weight of 256.78 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,2-dimethylbutyl)-3-ethoxypyridin-2-amine is sourced from PubChem (CID 106141771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).