N-[1-(3-chlorophenyl)ethyl]-3,3-diethoxy-N-methylpropan-1-amine

C16H26ClNO2 — CID 63630291

IUPACN-[1-(3-chlorophenyl)ethyl]-3,3-diethoxy-N-methylpropan-1-amine
SMILESCCOC(CCN(C)C(C)c1cccc(Cl)c1)OCC
InChIInChI=1S/C16H26ClNO2/c1-5-19-16(20-6-2)10-11-18(4)13(3)14-8-7-9-15(17)12-14/h7-9,12-13,16H,5-6,10-11H2,1-4H3
InChIKeyMHMGGSKLVHIYJM-UHFFFAOYSA-N
MW299.84 g/mol
LogP4.12
Rot. Bonds9

About N-[1-(3-chlorophenyl)ethyl]-3,3-diethoxy-N-methylpropan-1-amine

N-[1-(3-chlorophenyl)ethyl]-3,3-diethoxy-N-methylpropan-1-amine (PubChem CID 63630291) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-3,3-diethoxy-N-methylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-3,3-diethoxy-N-methylpropan-1-amine
PubChem CID63630291
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-3,3-diethoxy-N-methylpropan-1-amine
SMILESCCOC(CCN(C)C(C)c1cccc(Cl)c1)OCC
InChIInChI=1S/C16H26ClNO2/c1-5-19-16(20-6-2)10-11-18(4)13(3)14-8-7-9-15(17)12-14/h7-9,12-13,16H,5-6,10-11H2,1-4H3
InChIKeyMHMGGSKLVHIYJM-UHFFFAOYSA-N
XLogP4.12
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.84
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-N-[1-(3-chlorophenyl)ethyl]-1-N,4-dimethylpentane-1,3-diamine
CID 81490356
N'-[1-(3-chlorophenyl)ethyl]-N',2-dimethylbutane-1,4-diamine
CID 81080490
4-[1-(3-chlorophenyl)ethyl-methylamino]-2-methylbutan-2-ol
CID 79326810
N'-[1-(3-chlorophenyl)ethyl]-N'-methylheptane-1,7-diamine
CID 62985951
5-[1-(3-chlorophenyl)ethyl-methylamino]pentan-2-one
CID 62980413
4-[2-[1-(3-chlorophenyl)ethyl-methylamino]ethyl]aniline
CID 62979290
N-[2-(4-bromophenoxy)ethyl]-1-(3-chlorophenyl)-N-methylethanamine
CID 63456679
1-[1-(3-chlorophenyl)ethyl-methylamino]-2-methylpropan-2-ol
CID 62980622
1-N-[1-(3-chlorophenyl)ethyl]-1-N,2,2-trimethylbutane-1,3-diamine
CID 66452152
3-[1-(3-chlorophenyl)ethyl-methylamino]-N'-hydroxypropanimidamide
CID 76979743
4-N-[1-(3-chlorophenyl)ethyl]-1-N,4-N-dimethylpentane-1,4-diamine
CID 55142410
ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]propanoate
CID 62979536

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-3,3-diethoxy-N-methylpropan-1-amine?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-3,3-diethoxy-N-methylpropan-1-amine (CID 63630291) is N-[1-(3-chlorophenyl)ethyl]-3,3-diethoxy-N-methylpropan-1-amine.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-3,3-diethoxy-N-methylpropan-1-amine?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-3,3-diethoxy-N-methylpropan-1-amine is CCOC(CCN(C)C(C)c1cccc(Cl)c1)OCC.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-3,3-diethoxy-N-methylpropan-1-amine?
The InChIKey is MHMGGSKLVHIYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO2/c1-5-19-16(20-6-2)10-11-18(4)13(3)14-8-7-9-15(17)12-14/h7-9,12-13,16H,5-6,10-11H2,1-4H3.
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-3,3-diethoxy-N-methylpropan-1-amine?
N-[1-(3-chlorophenyl)ethyl]-3,3-diethoxy-N-methylpropan-1-amine has a molecular weight of 299.84 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-3,3-diethoxy-N-methylpropan-1-amine is sourced from PubChem (CID 63630291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).