1-[3-chloro-4-(3-phenylpropoxy)phenyl]-N-methylethanamine

C18H22ClNO — CID 62912780

IUPAC1-[3-chloro-4-(3-phenylpropoxy)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(OCCCc2ccccc2)c(Cl)c1
InChIInChI=1S/C18H22ClNO/c1-14(20-2)16-10-11-18(17(19)13-16)21-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3
InChIKeyYJOMNBOUMGFDSV-UHFFFAOYSA-N
MW303.83 g/mol
LogP4.63
Rot. Bonds7

About 1-[3-chloro-4-(3-phenylpropoxy)phenyl]-N-methylethanamine

1-[3-chloro-4-(3-phenylpropoxy)phenyl]-N-methylethanamine (PubChem CID 62912780) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is 1-[3-chloro-4-(3-phenylpropoxy)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-(3-phenylpropoxy)phenyl]-N-methylethanamine
PubChem CID62912780
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name1-[3-chloro-4-(3-phenylpropoxy)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(OCCCc2ccccc2)c(Cl)c1
InChIInChI=1S/C18H22ClNO/c1-14(20-2)16-10-11-18(17(19)13-16)21-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3
InChIKeyYJOMNBOUMGFDSV-UHFFFAOYSA-N
XLogP4.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 54.63
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

(1R)-1-[3-chloro-4-(3-phenylpropoxy)phenyl]ethanamine
CID 63369916
2-[3-chloro-4-(3-phenylpropoxy)phenyl]propanoic acid
CID 51057189
1-(3-chloro-4-hexoxyphenyl)-N-methylethanamine
CID 55222844
1-[3-chloro-4-(2-pyridin-2-ylethoxy)phenyl]-N-methylethanamine
CID 62911734
6-[2-chloro-4-[1-(methylamino)ethyl]phenoxy]hexan-1-ol
CID 107702855
1-[3-chloro-4-(2-ethoxyethoxy)phenyl]-N-methylethanamine
CID 62911552
1-[3-chloro-4-(3,3,3-trifluoropropoxy)phenyl]-N-methylethanamine
CID 82954132
1-[3-chloro-4-[(3-methoxyphenyl)methoxy]phenyl]-N-methylethanamine
CID 62910844
N-[2-[2-chloro-4-[1-(methylamino)ethyl]phenoxy]ethyl]-N-methylcyclopropanamine
CID 102740312
1-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]-N-methylethanamine
CID 62911050
1-[3-chloro-4-(2-propylsulfonylethoxy)phenyl]-N-methylethanamine
CID 106722519
4-(bromomethyl)-2-chloro-1-(3-phenylpropoxy)benzene
CID 63535725

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(3-phenylpropoxy)phenyl]-N-methylethanamine?
The IUPAC name of 1-[3-chloro-4-(3-phenylpropoxy)phenyl]-N-methylethanamine (CID 62912780) is 1-[3-chloro-4-(3-phenylpropoxy)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-chloro-4-(3-phenylpropoxy)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-chloro-4-(3-phenylpropoxy)phenyl]-N-methylethanamine is CNC(C)c1ccc(OCCCc2ccccc2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(3-phenylpropoxy)phenyl]-N-methylethanamine?
The InChIKey is YJOMNBOUMGFDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-14(20-2)16-10-11-18(17(19)13-16)21-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3.
What are the key properties of 1-[3-chloro-4-(3-phenylpropoxy)phenyl]-N-methylethanamine?
1-[3-chloro-4-(3-phenylpropoxy)phenyl]-N-methylethanamine has a molecular weight of 303.83 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(3-phenylpropoxy)phenyl]-N-methylethanamine is sourced from PubChem (CID 62912780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).