N-[(5-chloro-6-heptoxy-3-pyridinyl)methyl]-2-methylpropan-1-amine

C17H29ClN2O — CID 63487951

IUPACN-[(5-chloro-6-heptoxy-3-pyridinyl)methyl]-2-methylpropan-1-amine
SMILESCCCCCCCOc1ncc(CNCC(C)C)cc1Cl
InChIInChI=1S/C17H29ClN2O/c1-4-5-6-7-8-9-21-17-16(18)10-15(13-20-17)12-19-11-14(2)3/h10,13-14,19H,4-9,11-12H2,1-3H3
InChIKeyHSKSZSNAORUORV-UHFFFAOYSA-N
MW312.88 g/mol
LogP4.83
Rot. Bonds11

About N-[(5-chloro-6-heptoxy-3-pyridinyl)methyl]-2-methylpropan-1-amine

N-[(5-chloro-6-heptoxy-3-pyridinyl)methyl]-2-methylpropan-1-amine (PubChem CID 63487951) has the molecular formula C17H29ClN2O and a molecular weight of 312.88 g/mol. Its IUPAC name is N-[(5-chloro-6-heptoxy-3-pyridinyl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-6-heptoxy-3-pyridinyl)methyl]-2-methylpropan-1-amine
PubChem CID63487951
Molecular FormulaC17H29ClN2O
Molecular Weight312.88 g/mol
Exact Mass312.20
IUPAC NameN-[(5-chloro-6-heptoxy-3-pyridinyl)methyl]-2-methylpropan-1-amine
SMILESCCCCCCCOc1ncc(CNCC(C)C)cc1Cl
InChIInChI=1S/C17H29ClN2O/c1-4-5-6-7-8-9-21-17-16(18)10-15(13-20-17)12-19-11-14(2)3/h10,13-14,19H,4-9,11-12H2,1-3H3
InChIKeyHSKSZSNAORUORV-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

1-(5-chloro-6-pentoxy-3-pyridinyl)-N-methylmethanamine
CID 62296845
N-[[5-chloro-6-(2-methylbutan-2-yloxy)-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 62292007
N-[[5-chloro-6-(3-methylbutoxy)-3-pyridinyl]methyl]propan-1-amine
CID 62290699
3-chloro-5-(chloromethyl)-2-pentoxypyridine
CID 61267494
N-[[5-chloro-6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 64601599
N-[(3,5-dibromo-4-hexoxyphenyl)methyl]-2-methylpropan-1-amine
CID 107743874
1-[5-chloro-6-(4-methylpentoxy)-3-pyridinyl]-N-methylmethanamine
CID 62292187
2-methyl-N-[(4-octoxyphenyl)methyl]propan-1-amine
CID 60657431
N-[[5-chloro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 106597985
N-[[5-chloro-6-(2-methoxyethoxy)-3-pyridinyl]methyl]ethanamine
CID 62290358
3-[[3-chloro-5-(ethylaminomethyl)-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine
CID 62298233
N-[(5-chloro-6-pent-4-enoxy-3-pyridinyl)methyl]ethanamine
CID 79114404

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-6-heptoxy-3-pyridinyl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(5-chloro-6-heptoxy-3-pyridinyl)methyl]-2-methylpropan-1-amine (CID 63487951) is N-[(5-chloro-6-heptoxy-3-pyridinyl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(5-chloro-6-heptoxy-3-pyridinyl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(5-chloro-6-heptoxy-3-pyridinyl)methyl]-2-methylpropan-1-amine is CCCCCCCOc1ncc(CNCC(C)C)cc1Cl.
What is the InChIKey of N-[(5-chloro-6-heptoxy-3-pyridinyl)methyl]-2-methylpropan-1-amine?
The InChIKey is HSKSZSNAORUORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN2O/c1-4-5-6-7-8-9-21-17-16(18)10-15(13-20-17)12-19-11-14(2)3/h10,13-14,19H,4-9,11-12H2,1-3H3.
What are the key properties of N-[(5-chloro-6-heptoxy-3-pyridinyl)methyl]-2-methylpropan-1-amine?
N-[(5-chloro-6-heptoxy-3-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-[(5-chloro-6-heptoxy-3-pyridinyl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63487951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).