(3S,4S)-3-[(2,6-dichlorophenyl)methyl]-N-ethyloxan-4-amine

C14H19Cl2NO — CID 97177512

IUPAC(3S,4S)-3-[(2,6-dichlorophenyl)methyl]-N-ethyloxan-4-amine
SMILESCCN[C@H]1CCOC[C@H]1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C14H19Cl2NO/c1-2-17-14-6-7-18-9-10(14)8-11-12(15)4-3-5-13(11)16/h3-5,10,14,17H,2,6-9H2,1H3/t10-,14+/m1/s1
InChIKeyLSTFIGYHVKDROF-YGRLFVJLSA-N
MW288.22 g/mol
LogP3.55
Rot. Bonds4

About (3S,4S)-3-[(2,6-dichlorophenyl)methyl]-N-ethyloxan-4-amine

(3S,4S)-3-[(2,6-dichlorophenyl)methyl]-N-ethyloxan-4-amine (PubChem CID 97177512) has the molecular formula C14H19Cl2NO and a molecular weight of 288.22 g/mol. Its IUPAC name is (3S,4S)-3-[(2,6-dichlorophenyl)methyl]-N-ethyloxan-4-amine.

Molecular Properties

Compound Name(3S,4S)-3-[(2,6-dichlorophenyl)methyl]-N-ethyloxan-4-amine
PubChem CID97177512
Molecular FormulaC14H19Cl2NO
Molecular Weight288.22 g/mol
Exact Mass287.08
IUPAC Name(3S,4S)-3-[(2,6-dichlorophenyl)methyl]-N-ethyloxan-4-amine
SMILESCCN[C@H]1CCOC[C@H]1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C14H19Cl2NO/c1-2-17-14-6-7-18-9-10(14)8-11-12(15)4-3-5-13(11)16/h3-5,10,14,17H,2,6-9H2,1H3/t10-,14+/m1/s1
InChIKeyLSTFIGYHVKDROF-YGRLFVJLSA-N
XLogP3.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4R)-3-[(4-chlorophenyl)methyl]-N-ethyloxan-4-amine
CID 97177537
4-chloro-3-[(2,6-dichlorophenyl)methyl]oxane
CID 106471526
(3R,4S)-3-[(2,6-dichlorophenyl)methyl]-N-ethyloxane-4-sulfonamide
CID 97177635
2-[(2,6-dichlorophenyl)methyl]-N-ethyl-4-propylcyclohexan-1-amine
CID 63401618
2-[[(3R,4S)-4-(ethylamino)oxan-3-yl]methyl]benzonitrile
CID 97177566
2-[[(3S,4S)-4-(ethylamino)oxan-3-yl]methyl]benzonitrile
CID 97177568
3-[(5-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine
CID 106469279
3-[(2-chlorophenyl)methyl]-N-methyloxan-4-amine
CID 71648111
(3S,4S)-3-[(2,6-dichlorophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide
CID 97175139
N-ethyl-3-(1,3-thiazol-5-ylmethyl)oxan-4-amine
CID 106469378
3-[(4-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine
CID 106469388
N-ethyl-3-[(1-methylindazol-3-yl)methyl]oxan-4-amine
CID 106469419

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(2,6-dichlorophenyl)methyl]-N-ethyloxan-4-amine?
The IUPAC name of (3S,4S)-3-[(2,6-dichlorophenyl)methyl]-N-ethyloxan-4-amine (CID 97177512) is (3S,4S)-3-[(2,6-dichlorophenyl)methyl]-N-ethyloxan-4-amine.
What is the SMILES notation for (3S,4S)-3-[(2,6-dichlorophenyl)methyl]-N-ethyloxan-4-amine?
The canonical SMILES for (3S,4S)-3-[(2,6-dichlorophenyl)methyl]-N-ethyloxan-4-amine is CCN[C@H]1CCOC[C@H]1Cc1c(Cl)cccc1Cl.
What is the InChIKey of (3S,4S)-3-[(2,6-dichlorophenyl)methyl]-N-ethyloxan-4-amine?
The InChIKey is LSTFIGYHVKDROF-YGRLFVJLSA-N. The full InChI is InChI=1S/C14H19Cl2NO/c1-2-17-14-6-7-18-9-10(14)8-11-12(15)4-3-5-13(11)16/h3-5,10,14,17H,2,6-9H2,1H3/t10-,14+/m1/s1.
What are the key properties of (3S,4S)-3-[(2,6-dichlorophenyl)methyl]-N-ethyloxan-4-amine?
(3S,4S)-3-[(2,6-dichlorophenyl)methyl]-N-ethyloxan-4-amine has a molecular weight of 288.22 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(2,6-dichlorophenyl)methyl]-N-ethyloxan-4-amine is sourced from PubChem (CID 97177512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).