N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine

C13H18ClNO2 — CID 29223884

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
SMILESCOc1ccc(CNC[C@@H]2CCCO2)cc1Cl
InChIInChI=1S/C13H18ClNO2/c1-16-13-5-4-10(7-12(13)14)8-15-9-11-3-2-6-17-11/h4-5,7,11,15H,2-3,6,8-9H2,1H3/t11-/m0/s1
InChIKeyLGCPURRMYKWZHM-NSHDSACASA-N
MW255.74 g/mol
LogP2.62
Rot. Bonds5

About N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine

N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine (PubChem CID 29223884) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
PubChem CID29223884
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
SMILESCOc1ccc(CNC[C@@H]2CCCO2)cc1Cl
InChIInChI=1S/C13H18ClNO2/c1-16-13-5-4-10(7-12(13)14)8-15-9-11-3-2-6-17-11/h4-5,7,11,15H,2-3,6,8-9H2,1H3/t11-/m0/s1
InChIKeyLGCPURRMYKWZHM-NSHDSACASA-N
XLogP2.62
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 29223887
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43090303
N-[(3,4-dimethoxyphenyl)methyl]-1-(oxan-2-yl)methanamine
CID 43403643
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7458136
N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 63195312
N-[(3,4-dichlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7324570
N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 54847965
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 7579610
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine
CID 79032915
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 154879334
N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51989753
N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 7458340

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine (CID 29223884) is N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine is COc1ccc(CNC[C@@H]2CCCO2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The InChIKey is LGCPURRMYKWZHM-NSHDSACASA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-16-13-5-4-10(7-12(13)14)8-15-9-11-3-2-6-17-11/h4-5,7,11,15H,2-3,6,8-9H2,1H3/t11-/m0/s1.
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine has a molecular weight of 255.74 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine is sourced from PubChem (CID 29223884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).