N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-3-methoxypropan-1-amine

C20H32ClNO2 — CID 45142900

IUPACN-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-3-methoxypropan-1-amine
SMILESCOCCCNCCC1(Cc2ccccc2Cl)CCOC(C)(C)C1
InChIInChI=1S/C20H32ClNO2/c1-19(2)16-20(10-14-24-19,9-12-22-11-6-13-23-3)15-17-7-4-5-8-18(17)21/h4-5,7-8,22H,6,9-16H2,1-3H3
InChIKeyUYNFELVRVODKBT-UHFFFAOYSA-N
MW353.93 g/mol
LogP4.47
Rot. Bonds9

About N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-3-methoxypropan-1-amine

N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-3-methoxypropan-1-amine (PubChem CID 45142900) has the molecular formula C20H32ClNO2 and a molecular weight of 353.93 g/mol. Its IUPAC name is N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-3-methoxypropan-1-amine
PubChem CID45142900
Molecular FormulaC20H32ClNO2
Molecular Weight353.93 g/mol
Exact Mass353.21
IUPAC NameN-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-3-methoxypropan-1-amine
SMILESCOCCCNCCC1(Cc2ccccc2Cl)CCOC(C)(C)C1
InChIInChI=1S/C20H32ClNO2/c1-19(2)16-20(10-14-24-19,9-12-22-11-6-13-23-3)15-17-7-4-5-8-18(17)21/h4-5,7-8,22H,6,9-16H2,1-3H3
InChIKeyUYNFELVRVODKBT-UHFFFAOYSA-N
XLogP4.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.93
LogP ≤ 54.47
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

N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-N',N'-dimethylethane-1,2-diamine
CID 45142899
N-[(4-chlorophenyl)methyl]-2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethanamine
CID 5010881
2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine
CID 4588238
N-[2-[(4R)-4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-4-methylbenzenesulfonamide
CID 41088597
N-benzyl-2-[(4R)-4-benzyl-2,2-dimethyloxan-4-yl]ethanamine
CID 42564070
N-[2-[(4R)-4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-N-(furan-2-ylmethyl)acetamide
CID 2040503
4-[(2-chlorophenyl)methoxy]-N-(2-methoxyethyl)butan-1-amine
CID 62566151
N-[[4-[(2-chlorophenyl)methyl]oxan-4-yl]methyl]ethanamine
CID 62904848
2-[(2-chlorophenyl)methoxy]-N-(3-methoxypropyl)propan-1-amine
CID 55088725
1-chloro-2-[[1-(chloromethyl)cyclopropyl]methyl]benzene
CID 66035565
2-[2-[(4R)-4-benzyl-2,2-dimethyloxan-4-yl]ethylcarbamoyl]benzoate
CID 6970726
[1-[(2-chlorophenyl)methyl]cyclopropyl]methanol
CID 66024776

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-3-methoxypropan-1-amine?
The IUPAC name of N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-3-methoxypropan-1-amine (CID 45142900) is N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-3-methoxypropan-1-amine is COCCCNCCC1(Cc2ccccc2Cl)CCOC(C)(C)C1.
What is the InChIKey of N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-3-methoxypropan-1-amine?
The InChIKey is UYNFELVRVODKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClNO2/c1-19(2)16-20(10-14-24-19,9-12-22-11-6-13-23-3)15-17-7-4-5-8-18(17)21/h4-5,7-8,22H,6,9-16H2,1-3H3.
What are the key properties of N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-3-methoxypropan-1-amine?
N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-3-methoxypropan-1-amine has a molecular weight of 353.93 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-3-methoxypropan-1-amine is sourced from PubChem (CID 45142900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).