N-[[3-chloro-4-(2-methylpentoxy)phenyl]methyl]propan-1-amine

C16H26ClNO — CID 55193837

IUPACN-[[3-chloro-4-(2-methylpentoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCC(C)CCC)c(Cl)c1
InChIInChI=1S/C16H26ClNO/c1-4-6-13(3)12-19-16-8-7-14(10-15(16)17)11-18-9-5-2/h7-8,10,13,18H,4-6,9,11-12H2,1-3H3
InChIKeyXAUXKTXKHHEYTQ-UHFFFAOYSA-N
MW283.84 g/mol
LogP4.65
Rot. Bonds9

About N-[[3-chloro-4-(2-methylpentoxy)phenyl]methyl]propan-1-amine

N-[[3-chloro-4-(2-methylpentoxy)phenyl]methyl]propan-1-amine (PubChem CID 55193837) has the molecular formula C16H26ClNO and a molecular weight of 283.84 g/mol. Its IUPAC name is N-[[3-chloro-4-(2-methylpentoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-(2-methylpentoxy)phenyl]methyl]propan-1-amine
PubChem CID55193837
Molecular FormulaC16H26ClNO
Molecular Weight283.84 g/mol
Exact Mass283.17
IUPAC NameN-[[3-chloro-4-(2-methylpentoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCC(C)CCC)c(Cl)c1
InChIInChI=1S/C16H26ClNO/c1-4-6-13(3)12-19-16-8-7-14(10-15(16)17)11-18-9-5-2/h7-8,10,13,18H,4-6,9,11-12H2,1-3H3
InChIKeyXAUXKTXKHHEYTQ-UHFFFAOYSA-N
XLogP4.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.84
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-fluoro-4-(2-methylpentoxy)phenyl]methyl]propan-1-amine
CID 107687215
N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 65365864
N-[[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine
CID 106722159
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17157638
N-[[5-fluoro-2-(2-methylpentoxy)phenyl]methyl]propan-1-amine
CID 107695953
2-[2-chloro-4-(propylaminomethyl)phenoxy]pentanoic acid
CID 83037948
4-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 79361187
1-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 114491891
N-[[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 103032750
N-[[3-fluoro-4-(2-methylpentoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107688798
N-[[3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-1-amine
CID 106436895
N-[[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 81151267

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(2-methylpentoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-chloro-4-(2-methylpentoxy)phenyl]methyl]propan-1-amine (CID 55193837) is N-[[3-chloro-4-(2-methylpentoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-chloro-4-(2-methylpentoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-chloro-4-(2-methylpentoxy)phenyl]methyl]propan-1-amine is CCCNCc1ccc(OCC(C)CCC)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(2-methylpentoxy)phenyl]methyl]propan-1-amine?
The InChIKey is XAUXKTXKHHEYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO/c1-4-6-13(3)12-19-16-8-7-14(10-15(16)17)11-18-9-5-2/h7-8,10,13,18H,4-6,9,11-12H2,1-3H3.
What are the key properties of N-[[3-chloro-4-(2-methylpentoxy)phenyl]methyl]propan-1-amine?
N-[[3-chloro-4-(2-methylpentoxy)phenyl]methyl]propan-1-amine has a molecular weight of 283.84 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(2-methylpentoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 55193837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).