N-[[3-chloro-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]methyl]propan-1-amine

C17H21ClN2O — CID 102880396

IUPACN-[[3-chloro-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCc2cncc(C)c2)c(Cl)c1
InChIInChI=1S/C17H21ClN2O/c1-3-6-19-10-14-4-5-17(16(18)8-14)21-12-15-7-13(2)9-20-11-15/h4-5,7-9,11,19H,3,6,10,12H2,1-2H3
InChIKeyVIQZMRBBKCRAGM-UHFFFAOYSA-N
MW304.82 g/mol
LogP4.12
Rot. Bonds7

About N-[[3-chloro-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]methyl]propan-1-amine

N-[[3-chloro-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]methyl]propan-1-amine (PubChem CID 102880396) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is N-[[3-chloro-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]methyl]propan-1-amine
PubChem CID102880396
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC NameN-[[3-chloro-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCc2cncc(C)c2)c(Cl)c1
InChIInChI=1S/C17H21ClN2O/c1-3-6-19-10-14-4-5-17(16(18)8-14)21-12-15-7-13(2)9-20-11-15/h4-5,7-9,11,19H,3,6,10,12H2,1-2H3
InChIKeyVIQZMRBBKCRAGM-UHFFFAOYSA-N
XLogP4.12
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 54.12
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-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17157638
N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 65365864
N-[[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 81151267
N-[[4-[(5-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]methyl]propan-1-amine
CID 107687153
1-[3-chloro-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]ethanol
CID 102881647
N-[[3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-1-amine
CID 106436895
N-[[3-chloro-4-(2-methylpentoxy)phenyl]methyl]propan-1-amine
CID 55193837
1-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 114491891
4-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 79361187
1-(3-chloro-4-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine
CID 17157336
N-[[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 103032750
methyl 3-[2-chloro-4-(propylaminomethyl)phenoxy]propanoate
CID 63949910

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-chloro-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]methyl]propan-1-amine (CID 102880396) is N-[[3-chloro-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-chloro-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-chloro-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]methyl]propan-1-amine is CCCNCc1ccc(OCc2cncc(C)c2)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]methyl]propan-1-amine?
The InChIKey is VIQZMRBBKCRAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-3-6-19-10-14-4-5-17(16(18)8-14)21-12-15-7-13(2)9-20-11-15/h4-5,7-9,11,19H,3,6,10,12H2,1-2H3.
What are the key properties of N-[[3-chloro-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]methyl]propan-1-amine?
N-[[3-chloro-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]methyl]propan-1-amine has a molecular weight of 304.82 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 102880396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).