N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-N',N'-dimethylethane-1,2-diamine

C20H33ClN2O — CID 45142899

IUPACN-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCCC1(Cc2ccccc2Cl)CCOC(C)(C)C1
InChIInChI=1S/C20H33ClN2O/c1-19(2)16-20(10-14-24-19,9-11-22-12-13-23(3)4)15-17-7-5-6-8-18(17)21/h5-8,22H,9-16H2,1-4H3
InChIKeyRSAJPJNXJQMVBQ-UHFFFAOYSA-N
MW352.95 g/mol
LogP4.00
Rot. Bonds8

About N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-N',N'-dimethylethane-1,2-diamine

N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 45142899) has the molecular formula C20H33ClN2O and a molecular weight of 352.95 g/mol. Its IUPAC name is N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID45142899
Molecular FormulaC20H33ClN2O
Molecular Weight352.95 g/mol
Exact Mass352.23
IUPAC NameN-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCCC1(Cc2ccccc2Cl)CCOC(C)(C)C1
InChIInChI=1S/C20H33ClN2O/c1-19(2)16-20(10-14-24-19,9-11-22-12-13-23(3)4)15-17-7-5-6-8-18(17)21/h5-8,22H,9-16H2,1-4H3
InChIKeyRSAJPJNXJQMVBQ-UHFFFAOYSA-N
XLogP4.00
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.95
LogP ≤ 54.00
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

2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine
CID 4588238
N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-3-methoxypropan-1-amine
CID 45142900
N-[(4-chlorophenyl)methyl]-2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethanamine
CID 5010881
N-[2-[(4R)-4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-4-methylbenzenesulfonamide
CID 41088597
N-[2-[(4R)-4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-N-(furan-2-ylmethyl)acetamide
CID 2040503
N-benzyl-2-[(4R)-4-benzyl-2,2-dimethyloxan-4-yl]ethanamine
CID 42564070
N-[[4-[(2-chlorophenyl)methyl]oxan-4-yl]methyl]ethanamine
CID 62904848
[1-[(2-chlorophenyl)methyl]cyclopropyl]methanol
CID 66024776
1-[1-[(2-chlorophenyl)methyl]cyclopropyl]-N-methylmethanamine
CID 66024865
2-[2-[(4R)-4-benzyl-2,2-dimethyloxan-4-yl]ethylcarbamoyl]benzoate
CID 6970726
1-chloro-2-[[1-(chloromethyl)cyclopropyl]methyl]benzene
CID 66035565
1-[2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl]pyrrolidine-2,5-dione
CID 2900998

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-N',N'-dimethylethane-1,2-diamine (CID 45142899) is N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNCCC1(Cc2ccccc2Cl)CCOC(C)(C)C1.
What is the InChIKey of N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is RSAJPJNXJQMVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClN2O/c1-19(2)16-20(10-14-24-19,9-11-22-12-13-23(3)4)15-17-7-5-6-8-18(17)21/h5-8,22H,9-16H2,1-4H3.
What are the key properties of N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-N',N'-dimethylethane-1,2-diamine?
N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 352.95 g/mol, XLogP of 4.00, 8 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]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 45142899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).