1-(2-chlorophenyl)-N-methylmethanamine;cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid

C19H22ClNO3 — CID 172826584

IUPAC1-(2-chlorophenyl)-N-methylmethanamine;cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid
SMILESCNCc1ccccc1Cl.O=C(O)[C@@]1(c2ccccc2)C[C@H]1CO
InChIInChI=1S/C11H12O3.C8H10ClN/c12-7-9-6-11(9,10(13)14)8-4-2-1-3-5-8;1-10-6-7-4-2-3-5-8(7)9/h1-5,9,12H,6-7H2,(H,13,14);2-5,10H,6H2,1H3/t9-,11+;/m0./s1
InChIKeyUYGBGNQFALFMEC-QLSWKGBWSA-N
MW347.84 g/mol
LogP3.08
Rot. Bonds5

About 1-(2-chlorophenyl)-N-methylmethanamine;cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid

1-(2-chlorophenyl)-N-methylmethanamine;cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid (PubChem CID 172826584) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-methylmethanamine;cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-methylmethanamine;cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid
PubChem CID172826584
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Name1-(2-chlorophenyl)-N-methylmethanamine;cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid
SMILESCNCc1ccccc1Cl.O=C(O)[C@@]1(c2ccccc2)C[C@H]1CO
InChIInChI=1S/C11H12O3.C8H10ClN/c12-7-9-6-11(9,10(13)14)8-4-2-1-3-5-8;1-10-6-7-4-2-3-5-8(7)9/h1-5,9,12H,6-7H2,(H,13,14);2-5,10H,6H2,1H3/t9-,11+;/m0./s1
InChIKeyUYGBGNQFALFMEC-QLSWKGBWSA-N
XLogP3.08
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid
CID 10954383
methyl 2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylate
CID 58725238
trans-(1R,2R)-2-(methylaminomethyl)-1-(4-phenylphenyl)cyclopropane-1-carboxylic acid
CID 70981606
N-[(2-chlorophenyl)methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 44586596
4-[(2-chlorophenyl)methylamino]oxane-4-carboxylic acid;hydrochloride
CID 71432484
2-chloro-6-(methylaminomethyl)phenol;hydrochloride
CID 135396200
N-[(2-chlorophenyl)methyl]cyclopropanecarboxamide
CID 899098
2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 68771380
2-[(dimethylamino)methyl]-1-phenylcyclopropane-1-carbonyl chloride
CID 13208107
2-(2-chlorophenyl)-1-(1-phenylcyclopropyl)ethanone
CID 62881925
trans-methyl (1S,2S)-1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate
CID 71464945
2-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-phenylcyclopropane-1-carboxylic acid
CID 130317393

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-methylmethanamine;cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-(2-chlorophenyl)-N-methylmethanamine;cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid (CID 172826584) is 1-(2-chlorophenyl)-N-methylmethanamine;cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(2-chlorophenyl)-N-methylmethanamine;cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(2-chlorophenyl)-N-methylmethanamine;cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid is CNCc1ccccc1Cl.O=C(O)[C@@]1(c2ccccc2)C[C@H]1CO.
What is the InChIKey of 1-(2-chlorophenyl)-N-methylmethanamine;cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid?
The InChIKey is UYGBGNQFALFMEC-QLSWKGBWSA-N. The full InChI is InChI=1S/C11H12O3.C8H10ClN/c12-7-9-6-11(9,10(13)14)8-4-2-1-3-5-8;1-10-6-7-4-2-3-5-8(7)9/h1-5,9,12H,6-7H2,(H,13,14);2-5,10H,6H2,1H3/t9-,11+;/m0./s1.
What are the key properties of 1-(2-chlorophenyl)-N-methylmethanamine;cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid?
1-(2-chlorophenyl)-N-methylmethanamine;cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid has a molecular weight of 347.84 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-methylmethanamine;cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 172826584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).