N-[(3-chloro-6-heptoxy-2-pyridinyl)methyl]-2-methylpropan-1-amine

C17H29ClN2O — CID 63488450

IUPACN-[(3-chloro-6-heptoxy-2-pyridinyl)methyl]-2-methylpropan-1-amine
SMILESCCCCCCCOc1ccc(Cl)c(CNCC(C)C)n1
InChIInChI=1S/C17H29ClN2O/c1-4-5-6-7-8-11-21-17-10-9-15(18)16(20-17)13-19-12-14(2)3/h9-10,14,19H,4-8,11-13H2,1-3H3
InChIKeyZRPCQHNDMFSAHV-UHFFFAOYSA-N
MW312.88 g/mol
LogP4.83
Rot. Bonds11

About N-[(3-chloro-6-heptoxy-2-pyridinyl)methyl]-2-methylpropan-1-amine

N-[(3-chloro-6-heptoxy-2-pyridinyl)methyl]-2-methylpropan-1-amine (PubChem CID 63488450) has the molecular formula C17H29ClN2O and a molecular weight of 312.88 g/mol. Its IUPAC name is N-[(3-chloro-6-heptoxy-2-pyridinyl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-6-heptoxy-2-pyridinyl)methyl]-2-methylpropan-1-amine
PubChem CID63488450
Molecular FormulaC17H29ClN2O
Molecular Weight312.88 g/mol
Exact Mass312.20
IUPAC NameN-[(3-chloro-6-heptoxy-2-pyridinyl)methyl]-2-methylpropan-1-amine
SMILESCCCCCCCOc1ccc(Cl)c(CNCC(C)C)n1
InChIInChI=1S/C17H29ClN2O/c1-4-5-6-7-8-11-21-17-10-9-15(18)16(20-17)13-19-12-14(2)3/h9-10,14,19H,4-8,11-13H2,1-3H3
InChIKeyZRPCQHNDMFSAHV-UHFFFAOYSA-N
XLogP4.83
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.88
LogP ≤ 54.83
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-[(3-chloro-6-octoxy-2-pyridinyl)methyl]ethanamine
CID 63488462
N-[[3-chloro-6-[2-(diethylamino)ethoxy]-2-pyridinyl]methyl]-2-methylpropan-1-amine
CID 62296834
1-(3-chloro-6-octoxy-2-pyridinyl)-N-methylmethanamine
CID 55194459
N-[[3-chloro-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-pyridinyl]methyl]-2-methylpropan-1-amine
CID 115942738
N-[[3-chloro-6-(2-thiophen-2-ylethoxy)-2-pyridinyl]methyl]-2-methylpropan-1-amine
CID 62321402
N-[(6-hexoxy-2-pyridinyl)methyl]-2-methylpropan-1-amine
CID 55058295
N-[[3-chloro-6-(cyclopentylmethoxy)-2-pyridinyl]methyl]-2-methylpropan-1-amine
CID 66324406
N-[[3-chloro-6-(2-methylpropoxy)-2-pyridinyl]methyl]ethanamine
CID 62290312
N-[[3-chloro-6-(3-methoxypropoxy)-2-pyridinyl]methyl]propan-1-amine
CID 62288773
N-[[3-chloro-6-[(5-chloro-3-pyridinyl)oxy]-2-pyridinyl]methyl]-2-methylpropan-1-amine
CID 64600643
N-[[3-chloro-6-(oxan-4-ylmethoxy)-2-pyridinyl]methyl]-2-methylpropan-1-amine
CID 62386003
N-[[3-chloro-6-(oxan-4-yloxy)-2-pyridinyl]methyl]-2-methylpropan-1-amine
CID 62288591

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-6-heptoxy-2-pyridinyl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(3-chloro-6-heptoxy-2-pyridinyl)methyl]-2-methylpropan-1-amine (CID 63488450) is N-[(3-chloro-6-heptoxy-2-pyridinyl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(3-chloro-6-heptoxy-2-pyridinyl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(3-chloro-6-heptoxy-2-pyridinyl)methyl]-2-methylpropan-1-amine is CCCCCCCOc1ccc(Cl)c(CNCC(C)C)n1.
What is the InChIKey of N-[(3-chloro-6-heptoxy-2-pyridinyl)methyl]-2-methylpropan-1-amine?
The InChIKey is ZRPCQHNDMFSAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN2O/c1-4-5-6-7-8-11-21-17-10-9-15(18)16(20-17)13-19-12-14(2)3/h9-10,14,19H,4-8,11-13H2,1-3H3.
What are the key properties of N-[(3-chloro-6-heptoxy-2-pyridinyl)methyl]-2-methylpropan-1-amine?
N-[(3-chloro-6-heptoxy-2-pyridinyl)methyl]-2-methylpropan-1-amine has a molecular weight of 312.88 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-6-heptoxy-2-pyridinyl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63488450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).