N-benzyl-N-chloro-1-(4-methoxyphenyl)ethanamine;ethane

C18H24ClNO — CID 144529374

IUPACN-benzyl-N-chloro-1-(4-methoxyphenyl)ethanamine;ethane
SMILESCC.COc1ccc(C(C)N(Cl)Cc2ccccc2)cc1
InChIInChI=1S/C16H18ClNO.C2H6/c1-13(15-8-10-16(19-2)11-9-15)18(17)12-14-6-4-3-5-7-14;1-2/h3-11,13H,12H2,1-2H3;1-2H3
InChIKeyAFIMPNIUMPDZJE-UHFFFAOYSA-N
MW305.85 g/mol
LogP5.44
Rot. Bonds5

About N-benzyl-N-chloro-1-(4-methoxyphenyl)ethanamine;ethane

N-benzyl-N-chloro-1-(4-methoxyphenyl)ethanamine;ethane (PubChem CID 144529374) has the molecular formula C18H24ClNO and a molecular weight of 305.85 g/mol. Its IUPAC name is N-benzyl-N-chloro-1-(4-methoxyphenyl)ethanamine;ethane.

Molecular Properties

Compound NameN-benzyl-N-chloro-1-(4-methoxyphenyl)ethanamine;ethane
PubChem CID144529374
Molecular FormulaC18H24ClNO
Molecular Weight305.85 g/mol
Exact Mass305.15
IUPAC NameN-benzyl-N-chloro-1-(4-methoxyphenyl)ethanamine;ethane
SMILESCC.COc1ccc(C(C)N(Cl)Cc2ccccc2)cc1
InChIInChI=1S/C16H18ClNO.C2H6/c1-13(15-8-10-16(19-2)11-9-15)18(17)12-14-6-4-3-5-7-14;1-2/h3-11,13H,12H2,1-2H3;1-2H3
InChIKeyAFIMPNIUMPDZJE-UHFFFAOYSA-N
XLogP5.44
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.85
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)methyl]-3-methyl-N-(2-phenylethyl)butan-1-amine
CID 175631821
methyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-methoxyphenyl)propanoate
CID 59896331
N-benzyl-2-chloro-2-(4-methoxyphenyl)-N-methylacetamide
CID 131559171
[4-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]methanamine
CID 142934531
N,N-bis(2-chloroethyl)-1-(4-methoxyphenyl)ethanamine
CID 18416854
1-(4-methoxyphenyl)-N,N-dimethyl-2-phenylethanamine
CID 24838118
2-[[benzyl(methyl)amino]-(4-methoxyphenyl)methyl]phenol
CID 42624483
N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 81367480
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 81368068
4-N-(4-butan-2-ylphenyl)-4-N-(4-methoxyphenyl)-1-N,1-N-diphenylbenzene-1,4-diamine
CID 122451360
bromomethylbenzene;1-(bromomethyl)-4-methoxybenzene
CID 70390972
1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132585802

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-chloro-1-(4-methoxyphenyl)ethanamine;ethane?
The IUPAC name of N-benzyl-N-chloro-1-(4-methoxyphenyl)ethanamine;ethane (CID 144529374) is N-benzyl-N-chloro-1-(4-methoxyphenyl)ethanamine;ethane.
What is the SMILES notation for N-benzyl-N-chloro-1-(4-methoxyphenyl)ethanamine;ethane?
The canonical SMILES for N-benzyl-N-chloro-1-(4-methoxyphenyl)ethanamine;ethane is CC.COc1ccc(C(C)N(Cl)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-N-chloro-1-(4-methoxyphenyl)ethanamine;ethane?
The InChIKey is AFIMPNIUMPDZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO.C2H6/c1-13(15-8-10-16(19-2)11-9-15)18(17)12-14-6-4-3-5-7-14;1-2/h3-11,13H,12H2,1-2H3;1-2H3.
What are the key properties of N-benzyl-N-chloro-1-(4-methoxyphenyl)ethanamine;ethane?
N-benzyl-N-chloro-1-(4-methoxyphenyl)ethanamine;ethane has a molecular weight of 305.85 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-chloro-1-(4-methoxyphenyl)ethanamine;ethane is sourced from PubChem (CID 144529374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).