N-[[5-chloro-2-(3-methylbut-3-enoxy)-4-pyridinyl]methyl]propan-1-amine

C14H21ClN2O — CID 114929138

IUPACN-[[5-chloro-2-(3-methylbut-3-enoxy)-4-pyridinyl]methyl]propan-1-amine
SMILESC=C(C)CCOc1cc(CNCCC)c(Cl)cn1
InChIInChI=1S/C14H21ClN2O/c1-4-6-16-9-12-8-14(17-10-13(12)15)18-7-5-11(2)3/h8,10,16H,2,4-7,9H2,1,3H3
InChIKeyXKOVCPRXZCOFJR-UHFFFAOYSA-N
MW268.79 g/mol
LogP3.58
Rot. Bonds8

About N-[[5-chloro-2-(3-methylbut-3-enoxy)-4-pyridinyl]methyl]propan-1-amine

N-[[5-chloro-2-(3-methylbut-3-enoxy)-4-pyridinyl]methyl]propan-1-amine (PubChem CID 114929138) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is N-[[5-chloro-2-(3-methylbut-3-enoxy)-4-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(3-methylbut-3-enoxy)-4-pyridinyl]methyl]propan-1-amine
PubChem CID114929138
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC NameN-[[5-chloro-2-(3-methylbut-3-enoxy)-4-pyridinyl]methyl]propan-1-amine
SMILESC=C(C)CCOc1cc(CNCCC)c(Cl)cn1
InChIInChI=1S/C14H21ClN2O/c1-4-6-16-9-12-8-14(17-10-13(12)15)18-7-5-11(2)3/h8,10,16H,2,4-7,9H2,1,3H3
InChIKeyXKOVCPRXZCOFJR-UHFFFAOYSA-N
XLogP3.58
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-2-pent-4-enoxy-4-pyridinyl)methyl]propan-1-amine
CID 114928877
N-[[2-(2-butoxyethoxy)-5-chloro-4-pyridinyl]methyl]propan-1-amine
CID 114927751
N-[(5-chloro-2-propan-2-yloxy-4-pyridinyl)methyl]propan-1-amine
CID 114927711
N-[(5-chloro-2-propoxy-4-pyridinyl)methyl]-2-methylpropan-2-amine
CID 114927869
N-[[5-chloro-2-(2-fluorophenoxy)-4-pyridinyl]methyl]propan-1-amine
CID 114928120
N-[[5-chloro-2-(2-chloro-5-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine
CID 114928457
N-[[5-chloro-2-(2-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine
CID 114928202
N-[[5-chloro-2-(3-methylbutoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine
CID 114927694
N-[[5-chloro-2-(2-methylpropoxy)-4-pyridinyl]methyl]ethanamine
CID 114927663
N-[[3,5-dimethyl-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-1-amine
CID 114471398
N-[(2-butoxy-5-chloro-4-pyridinyl)methyl]propan-2-amine
CID 114927879
N-[[5-chloro-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]methyl]ethanamine
CID 114928248

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(3-methylbut-3-enoxy)-4-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-chloro-2-(3-methylbut-3-enoxy)-4-pyridinyl]methyl]propan-1-amine (CID 114929138) is N-[[5-chloro-2-(3-methylbut-3-enoxy)-4-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-chloro-2-(3-methylbut-3-enoxy)-4-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-chloro-2-(3-methylbut-3-enoxy)-4-pyridinyl]methyl]propan-1-amine is C=C(C)CCOc1cc(CNCCC)c(Cl)cn1.
What is the InChIKey of N-[[5-chloro-2-(3-methylbut-3-enoxy)-4-pyridinyl]methyl]propan-1-amine?
The InChIKey is XKOVCPRXZCOFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-4-6-16-9-12-8-14(17-10-13(12)15)18-7-5-11(2)3/h8,10,16H,2,4-7,9H2,1,3H3.
What are the key properties of N-[[5-chloro-2-(3-methylbut-3-enoxy)-4-pyridinyl]methyl]propan-1-amine?
N-[[5-chloro-2-(3-methylbut-3-enoxy)-4-pyridinyl]methyl]propan-1-amine has a molecular weight of 268.79 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(3-methylbut-3-enoxy)-4-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 114929138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).