(1S)-1-(2-chlorophenyl)-N-[[(3R)-oxan-3-yl]methyl]ethanamine

C14H20ClNO — CID 93447506

IUPAC(1S)-1-(2-chlorophenyl)-N-[[(3R)-oxan-3-yl]methyl]ethanamine
SMILESC[C@H](NC[C@H]1CCCOC1)c1ccccc1Cl
InChIInChI=1S/C14H20ClNO/c1-11(13-6-2-3-7-14(13)15)16-9-12-5-4-8-17-10-12/h2-3,6-7,11-12,16H,4-5,8-10H2,1H3/t11-,12+/m0/s1
InChIKeyPNPBDHFNNWNTJN-NWDGAFQWSA-N
MW253.77 g/mol
LogP3.42
Rot. Bonds4

About (1S)-1-(2-chlorophenyl)-N-[[(3R)-oxan-3-yl]methyl]ethanamine

(1S)-1-(2-chlorophenyl)-N-[[(3R)-oxan-3-yl]methyl]ethanamine (PubChem CID 93447506) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is (1S)-1-(2-chlorophenyl)-N-[[(3R)-oxan-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(2-chlorophenyl)-N-[[(3R)-oxan-3-yl]methyl]ethanamine
PubChem CID93447506
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name(1S)-1-(2-chlorophenyl)-N-[[(3R)-oxan-3-yl]methyl]ethanamine
SMILESC[C@H](NC[C@H]1CCCOC1)c1ccccc1Cl
InChIInChI=1S/C14H20ClNO/c1-11(13-6-2-3-7-14(13)15)16-9-12-5-4-8-17-10-12/h2-3,6-7,11-12,16H,4-5,8-10H2,1H3/t11-,12+/m0/s1
InChIKeyPNPBDHFNNWNTJN-NWDGAFQWSA-N
XLogP3.42
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 ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(2-chlorophenyl)-N-(cyclobutylmethyl)ethanamine
CID 81377860
(1R)-1-(2-chlorophenyl)-N-(cycloheptylmethyl)ethanamine
CID 81377732
(1S)-1-(2-chlorophenyl)-N-(cycloheptylmethyl)ethanamine
CID 81377152
1-(1-benzofuran-2-yl)-N-(oxan-3-ylmethyl)ethanamine
CID 54906398
N-(oxolan-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
CID 54931945
(1R)-1-(2-chlorophenyl)-N-(oxan-2-ylmethyl)ethanamine
CID 81378620
1-(2,6-difluorophenyl)-N-(oxan-3-ylmethyl)ethanamine
CID 54906872
1-(4-bromo-2-chlorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 82773424
(1R)-1-(4-bromophenyl)-N-(oxan-3-ylmethyl)ethanamine
CID 81354216
(1R)-1-(2-chlorophenyl)-N-(1,3-dioxan-4-ylmethyl)ethanamine
CID 81376970
1-(2-chlorophenyl)-N-(2-cyclopentylethyl)ethanamine
CID 55191954
1-(2-chlorophenyl)-N-[(5-methyloxolan-2-yl)methyl]ethanamine
CID 82835073

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chlorophenyl)-N-[[(3R)-oxan-3-yl]methyl]ethanamine?
The IUPAC name of (1S)-1-(2-chlorophenyl)-N-[[(3R)-oxan-3-yl]methyl]ethanamine (CID 93447506) is (1S)-1-(2-chlorophenyl)-N-[[(3R)-oxan-3-yl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-(2-chlorophenyl)-N-[[(3R)-oxan-3-yl]methyl]ethanamine?
The canonical SMILES for (1S)-1-(2-chlorophenyl)-N-[[(3R)-oxan-3-yl]methyl]ethanamine is C[C@H](NC[C@H]1CCCOC1)c1ccccc1Cl.
What is the InChIKey of (1S)-1-(2-chlorophenyl)-N-[[(3R)-oxan-3-yl]methyl]ethanamine?
The InChIKey is PNPBDHFNNWNTJN-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-11(13-6-2-3-7-14(13)15)16-9-12-5-4-8-17-10-12/h2-3,6-7,11-12,16H,4-5,8-10H2,1H3/t11-,12+/m0/s1.
What are the key properties of (1S)-1-(2-chlorophenyl)-N-[[(3R)-oxan-3-yl]methyl]ethanamine?
(1S)-1-(2-chlorophenyl)-N-[[(3R)-oxan-3-yl]methyl]ethanamine has a molecular weight of 253.77 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chlorophenyl)-N-[[(3R)-oxan-3-yl]methyl]ethanamine is sourced from PubChem (CID 93447506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).