(3R,4R)-3-[(4-chlorophenyl)methyl]-N-ethyloxan-4-amine

C14H20ClNO — CID 97177537

IUPAC(3R,4R)-3-[(4-chlorophenyl)methyl]-N-ethyloxan-4-amine
SMILESCCN[C@@H]1CCOC[C@@H]1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO/c1-2-16-14-7-8-17-10-12(14)9-11-3-5-13(15)6-4-11/h3-6,12,14,16H,2,7-10H2,1H3/t12-,14+/m0/s1
InChIKeyVJUYJUBJNWPILP-GXTWGEPZSA-N
MW253.77 g/mol
LogP2.90
Rot. Bonds4

About (3R,4R)-3-[(4-chlorophenyl)methyl]-N-ethyloxan-4-amine

(3R,4R)-3-[(4-chlorophenyl)methyl]-N-ethyloxan-4-amine (PubChem CID 97177537) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is (3R,4R)-3-[(4-chlorophenyl)methyl]-N-ethyloxan-4-amine.

Molecular Properties

Compound Name(3R,4R)-3-[(4-chlorophenyl)methyl]-N-ethyloxan-4-amine
PubChem CID97177537
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name(3R,4R)-3-[(4-chlorophenyl)methyl]-N-ethyloxan-4-amine
SMILESCCN[C@@H]1CCOC[C@@H]1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO/c1-2-16-14-7-8-17-10-12(14)9-11-3-5-13(15)6-4-11/h3-6,12,14,16H,2,7-10H2,1H3/t12-,14+/m0/s1
InChIKeyVJUYJUBJNWPILP-GXTWGEPZSA-N
XLogP2.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-chlorophenyl)methyl]-N-propan-2-yloxan-4-amine
CID 71633070
(3S,4S)-3-[(2,6-dichlorophenyl)methyl]-N-ethyloxan-4-amine
CID 97177512
3-[(4-chlorophenyl)methyl]oxan-4-ol
CID 71649863
3-[(4-chlorophenyl)methylsulfinyl]-N-ethyloxan-4-amine
CID 114792190
(3R,4S)-3-[(4-chlorophenyl)methyl]oxane-4-thiol
CID 97169900
3-[(4-chlorophenyl)methyl]oxan-4-amine;hydrochloride
CID 118991797
N-ethyl-3-[(1-methylpyrazol-4-yl)methyl]oxan-4-amine
CID 106469390
3-[(5-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine
CID 106469279
3-[(3,4-dimethylphenyl)methyl]-N-propyloxan-4-amine
CID 106469556
(3R,4R)-3-[(4-fluorophenyl)methyl]-N-methyloxan-4-amine
CID 97167881
(3S,4S)-3-[(4-bromophenyl)methyl]-N-methyloxan-4-amine
CID 97167860
(3R,4R)-3-[(4-bromophenyl)methyl]-N-methyloxan-4-amine
CID 97167857

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(4-chlorophenyl)methyl]-N-ethyloxan-4-amine?
The IUPAC name of (3R,4R)-3-[(4-chlorophenyl)methyl]-N-ethyloxan-4-amine (CID 97177537) is (3R,4R)-3-[(4-chlorophenyl)methyl]-N-ethyloxan-4-amine.
What is the SMILES notation for (3R,4R)-3-[(4-chlorophenyl)methyl]-N-ethyloxan-4-amine?
The canonical SMILES for (3R,4R)-3-[(4-chlorophenyl)methyl]-N-ethyloxan-4-amine is CCN[C@@H]1CCOC[C@@H]1Cc1ccc(Cl)cc1.
What is the InChIKey of (3R,4R)-3-[(4-chlorophenyl)methyl]-N-ethyloxan-4-amine?
The InChIKey is VJUYJUBJNWPILP-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-2-16-14-7-8-17-10-12(14)9-11-3-5-13(15)6-4-11/h3-6,12,14,16H,2,7-10H2,1H3/t12-,14+/m0/s1.
What are the key properties of (3R,4R)-3-[(4-chlorophenyl)methyl]-N-ethyloxan-4-amine?
(3R,4R)-3-[(4-chlorophenyl)methyl]-N-ethyloxan-4-amine has a molecular weight of 253.77 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[(4-chlorophenyl)methyl]-N-ethyloxan-4-amine is sourced from PubChem (CID 97177537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).