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

C16H26ClNO2 — CID 103032750

IUPACN-[[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCCC(C)(C)OC)c(Cl)c1
InChIInChI=1S/C16H26ClNO2/c1-5-9-18-12-13-6-7-15(14(17)11-13)20-10-8-16(2,3)19-4/h6-7,11,18H,5,8-10,12H2,1-4H3
InChIKeyYCGLFZVUYAFTGB-UHFFFAOYSA-N
MW299.84 g/mol
LogP4.03
Rot. Bonds9

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

N-[[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine (PubChem CID 103032750) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is N-[[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
PubChem CID103032750
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC NameN-[[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCCC(C)(C)OC)c(Cl)c1
InChIInChI=1S/C16H26ClNO2/c1-5-9-18-12-13-6-7-15(14(17)11-13)20-10-8-16(2,3)19-4/h6-7,11,18H,5,8-10,12H2,1-4H3
InChIKeyYCGLFZVUYAFTGB-UHFFFAOYSA-N
XLogP4.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.84
LogP ≤ 54.03
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

4-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 79361187
N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 65365864
methyl 3-[2-chloro-4-(propylaminomethyl)phenoxy]propanoate
CID 63949910
1-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 114491891
4-[2-methoxy-5-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 79361822
3-[2-chloro-4-(propylaminomethyl)phenoxy]-N-ethylpropanamide
CID 62324371
N-[[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine
CID 106722159
4-[2-chloro-4-(propylaminomethyl)phenoxy]-N-methylbutanamide
CID 63890097
N'-[(3-chloro-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 29241360
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17157638
N-[[4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 103032736
N-[[3-chloro-4-(2-methylpentoxy)phenyl]methyl]propan-1-amine
CID 55193837

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine (CID 103032750) is N-[[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine is CCCNCc1ccc(OCCC(C)(C)OC)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine?
The InChIKey is YCGLFZVUYAFTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO2/c1-5-9-18-12-13-6-7-15(14(17)11-13)20-10-8-16(2,3)19-4/h6-7,11,18H,5,8-10,12H2,1-4H3.
What are the key properties of N-[[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine?
N-[[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine has a molecular weight of 299.84 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 103032750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).