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

C18H22ClNO — CID 115953077

IUPACN-[[3-chloro-2-(1-phenylethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(Cl)c1OC(C)c1ccccc1
InChIInChI=1S/C18H22ClNO/c1-3-12-20-13-16-10-7-11-17(19)18(16)21-14(2)15-8-5-4-6-9-15/h4-11,14,20H,3,12-13H2,1-2H3
InChIKeyYAAMLUYBCGITGY-UHFFFAOYSA-N
MW303.83 g/mol
LogP4.98
Rot. Bonds7

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

N-[[3-chloro-2-(1-phenylethoxy)phenyl]methyl]propan-1-amine (PubChem CID 115953077) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is N-[[3-chloro-2-(1-phenylethoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-2-(1-phenylethoxy)phenyl]methyl]propan-1-amine
PubChem CID115953077
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC NameN-[[3-chloro-2-(1-phenylethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(Cl)c1OC(C)c1ccccc1
InChIInChI=1S/C18H22ClNO/c1-3-12-20-13-16-10-7-11-17(19)18(16)21-14(2)15-8-5-4-6-9-15/h4-11,14,20H,3,12-13H2,1-2H3
InChIKeyYAAMLUYBCGITGY-UHFFFAOYSA-N
XLogP4.98
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 ≤ 54.98
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-methyl-2-(1-phenylethoxy)phenyl]methyl]propan-1-amine
CID 115952747
N-[(3-chloro-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 112609432
N-[[2-(1-phenylethoxy)-3-pyridinyl]methyl]propan-1-amine
CID 62291948
N-[(3-chloro-2-pentan-2-yloxyphenyl)methyl]-2-methoxyethanamine
CID 107891116
4-[2-chloro-6-(propylaminomethyl)phenoxy]butanenitrile
CID 112609440
propan-2-yl 2-[2-chloro-6-(propylaminomethyl)phenoxy]acetate
CID 115953158
N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]propan-1-amine
CID 112609473
N-[[5-(1-phenylethoxy)pyrazin-2-yl]methyl]propan-1-amine
CID 107381438
ethyl 2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate
CID 115954967
N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 61390654
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine
CID 17206158
N-[[2-(2,3-dichlorophenyl)phenyl]methyl]propan-1-amine
CID 63424188

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-2-(1-phenylethoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-chloro-2-(1-phenylethoxy)phenyl]methyl]propan-1-amine (CID 115953077) is N-[[3-chloro-2-(1-phenylethoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-chloro-2-(1-phenylethoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-chloro-2-(1-phenylethoxy)phenyl]methyl]propan-1-amine is CCCNCc1cccc(Cl)c1OC(C)c1ccccc1.
What is the InChIKey of N-[[3-chloro-2-(1-phenylethoxy)phenyl]methyl]propan-1-amine?
The InChIKey is YAAMLUYBCGITGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-3-12-20-13-16-10-7-11-17(19)18(16)21-14(2)15-8-5-4-6-9-15/h4-11,14,20H,3,12-13H2,1-2H3.
What are the key properties of N-[[3-chloro-2-(1-phenylethoxy)phenyl]methyl]propan-1-amine?
N-[[3-chloro-2-(1-phenylethoxy)phenyl]methyl]propan-1-amine has a molecular weight of 303.83 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-2-(1-phenylethoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 115953077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).