1-[3-chloro-4-(3-phenoxypropoxy)phenyl]-N-methylmethanamine

C17H20ClNO2 — CID 62936941

IUPAC1-[3-chloro-4-(3-phenoxypropoxy)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(OCCCOc2ccccc2)c(Cl)c1
InChIInChI=1S/C17H20ClNO2/c1-19-13-14-8-9-17(16(18)12-14)21-11-5-10-20-15-6-3-2-4-7-15/h2-4,6-9,12,19H,5,10-11,13H2,1H3
InChIKeyOXJRSVSHVOCHCG-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.91
Rot. Bonds8

About 1-[3-chloro-4-(3-phenoxypropoxy)phenyl]-N-methylmethanamine

1-[3-chloro-4-(3-phenoxypropoxy)phenyl]-N-methylmethanamine (PubChem CID 62936941) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 1-[3-chloro-4-(3-phenoxypropoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-(3-phenoxypropoxy)phenyl]-N-methylmethanamine
PubChem CID62936941
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name1-[3-chloro-4-(3-phenoxypropoxy)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(OCCCOc2ccccc2)c(Cl)c1
InChIInChI=1S/C17H20ClNO2/c1-19-13-14-8-9-17(16(18)12-14)21-11-5-10-20-15-6-3-2-4-7-15/h2-4,6-9,12,19H,5,10-11,13H2,1H3
InChIKeyOXJRSVSHVOCHCG-UHFFFAOYSA-N
XLogP3.91
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.91
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-(3-chloro-4-propoxyphenyl)-N-methylmethanamine;hydrochloride
CID 132843394
1-[3-chloro-4-[3-(2-methoxyethoxy)propoxy]phenyl]-N-methylmethanamine
CID 103409031
N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenoxypropan-1-amine
CID 65021861
1-[2-chloro-6-(3-phenoxypropoxy)phenyl]-N-methylmethanamine
CID 114318831
4-[2-chloro-4-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 63889885
N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenoxyethanamine
CID 65021766
1-[4-[2-(2-bromo-4-chlorophenoxy)ethoxy]phenyl]-N-methylmethanamine
CID 62459974
1-[(3-chloro-4-pentoxyphenyl)methyl]-2-phenylhydrazine
CID 169384780
N'-[(3-chloro-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 29241360
1-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorophenyl]-N-methylmethanamine
CID 66418487
1-[3-chloro-4-[(3,4-difluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 82918677
3-chloro-4-[[2-chloro-4-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 102663666

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(3-phenoxypropoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-chloro-4-(3-phenoxypropoxy)phenyl]-N-methylmethanamine (CID 62936941) is 1-[3-chloro-4-(3-phenoxypropoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-chloro-4-(3-phenoxypropoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-chloro-4-(3-phenoxypropoxy)phenyl]-N-methylmethanamine is CNCc1ccc(OCCCOc2ccccc2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(3-phenoxypropoxy)phenyl]-N-methylmethanamine?
The InChIKey is OXJRSVSHVOCHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-19-13-14-8-9-17(16(18)12-14)21-11-5-10-20-15-6-3-2-4-7-15/h2-4,6-9,12,19H,5,10-11,13H2,1H3.
What are the key properties of 1-[3-chloro-4-(3-phenoxypropoxy)phenyl]-N-methylmethanamine?
1-[3-chloro-4-(3-phenoxypropoxy)phenyl]-N-methylmethanamine has a molecular weight of 305.81 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(3-phenoxypropoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 62936941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).