N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine

C14H20ClNO3 — CID 51988305

IUPACN-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
SMILESCOc1cc(Cl)cc(CNC[C@@H]2CCCO2)c1OC
InChIInChI=1S/C14H20ClNO3/c1-17-13-7-11(15)6-10(14(13)18-2)8-16-9-12-4-3-5-19-12/h6-7,12,16H,3-5,8-9H2,1-2H3/t12-/m0/s1
InChIKeyUWDAYQJUTQJFAR-LBPRGKRZSA-N
MW285.77 g/mol
LogP2.63
Rot. Bonds6

About N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine

N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine (PubChem CID 51988305) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
PubChem CID51988305
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC NameN-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
SMILESCOc1cc(Cl)cc(CNC[C@@H]2CCCO2)c1OC
InChIInChI=1S/C14H20ClNO3/c1-17-13-7-11(15)6-10(14(13)18-2)8-16-9-12-4-3-5-19-12/h6-7,12,16H,3-5,8-9H2,1-2H3/t12-/m0/s1
InChIKeyUWDAYQJUTQJFAR-LBPRGKRZSA-N
XLogP2.63
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7458136
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 4717405
N-[(3,5-dichloro-2-propan-2-yloxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 51989916
N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 964934
N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 29223884
N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 29223887
N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51989753
2-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]oxolane
CID 113438848
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 4717413
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 4716124
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 4716086
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 154879334

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The IUPAC name of N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine (CID 51988305) is N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine.
What is the SMILES notation for N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The canonical SMILES for N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine is COc1cc(Cl)cc(CNC[C@@H]2CCCO2)c1OC.
What is the InChIKey of N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The InChIKey is UWDAYQJUTQJFAR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-17-13-7-11(15)6-10(14(13)18-2)8-16-9-12-4-3-5-19-12/h6-7,12,16H,3-5,8-9H2,1-2H3/t12-/m0/s1.
What are the key properties of N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine has a molecular weight of 285.77 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine is sourced from PubChem (CID 51988305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).