N-[(2-butoxy-5-chloro-4-pyridinyl)methyl]propan-2-amine

C13H21ClN2O — CID 114927879

IUPACN-[(2-butoxy-5-chloro-4-pyridinyl)methyl]propan-2-amine
SMILESCCCCOc1cc(CNC(C)C)c(Cl)cn1
InChIInChI=1S/C13H21ClN2O/c1-4-5-6-17-13-7-11(8-15-10(2)3)12(14)9-16-13/h7,9-10,15H,4-6,8H2,1-3H3
InChIKeyCNEDBTDTGJEPKC-UHFFFAOYSA-N
MW256.78 g/mol
LogP3.41
Rot. Bonds7

About N-[(2-butoxy-5-chloro-4-pyridinyl)methyl]propan-2-amine

N-[(2-butoxy-5-chloro-4-pyridinyl)methyl]propan-2-amine (PubChem CID 114927879) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is N-[(2-butoxy-5-chloro-4-pyridinyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(2-butoxy-5-chloro-4-pyridinyl)methyl]propan-2-amine
PubChem CID114927879
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC NameN-[(2-butoxy-5-chloro-4-pyridinyl)methyl]propan-2-amine
SMILESCCCCOc1cc(CNC(C)C)c(Cl)cn1
InChIInChI=1S/C13H21ClN2O/c1-4-5-6-17-13-7-11(8-15-10(2)3)12(14)9-16-13/h7,9-10,15H,4-6,8H2,1-3H3
InChIKeyCNEDBTDTGJEPKC-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-chloro-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]methyl]propan-2-amine
CID 114928249
2-butoxy-5-chloro-4-(chloromethyl)pyridine
CID 114921209
N-[(5-chloro-2-phenylmethoxy-4-pyridinyl)methyl]propan-2-amine
CID 114927584
N-[[5-chloro-2-(3,5-dichlorophenoxy)-4-pyridinyl]methyl]propan-2-amine
CID 114928496
N-[[2-(2-butoxyethoxy)-5-chloro-4-pyridinyl]methyl]propan-1-amine
CID 114927751
N-[[5-chloro-2-(2-methoxyphenoxy)-4-pyridinyl]methyl]propan-2-amine
CID 114928315
N-[(5-chloro-2-propoxy-4-pyridinyl)methyl]-2-methylpropan-2-amine
CID 114927869
N-[[2-(4-bromo-3-fluorophenoxy)-5-chloro-4-pyridinyl]methyl]propan-2-amine
CID 114928803
N-[[2-[(5-bromo-3-pyridinyl)oxy]-5-chloro-4-pyridinyl]methyl]propan-2-amine
CID 114928733
N-[[5-chloro-2-(3-methylbutoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine
CID 114927694
N-[[5-chloro-2-(3-methylbutoxy)-4-pyridinyl]methyl]-2-methylpropan-2-amine
CID 114927691
N-[[5-chloro-2-(3-fluorophenoxy)-4-pyridinyl]methyl]propan-2-amine
CID 114928325

Frequently Asked Questions

What is the IUPAC name of N-[(2-butoxy-5-chloro-4-pyridinyl)methyl]propan-2-amine?
The IUPAC name of N-[(2-butoxy-5-chloro-4-pyridinyl)methyl]propan-2-amine (CID 114927879) is N-[(2-butoxy-5-chloro-4-pyridinyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(2-butoxy-5-chloro-4-pyridinyl)methyl]propan-2-amine?
The canonical SMILES for N-[(2-butoxy-5-chloro-4-pyridinyl)methyl]propan-2-amine is CCCCOc1cc(CNC(C)C)c(Cl)cn1.
What is the InChIKey of N-[(2-butoxy-5-chloro-4-pyridinyl)methyl]propan-2-amine?
The InChIKey is CNEDBTDTGJEPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-4-5-6-17-13-7-11(8-15-10(2)3)12(14)9-16-13/h7,9-10,15H,4-6,8H2,1-3H3.
What are the key properties of N-[(2-butoxy-5-chloro-4-pyridinyl)methyl]propan-2-amine?
N-[(2-butoxy-5-chloro-4-pyridinyl)methyl]propan-2-amine has a molecular weight of 256.78 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butoxy-5-chloro-4-pyridinyl)methyl]propan-2-amine is sourced from PubChem (CID 114927879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).