4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

C16H22BrNO3 — CID 106499581

IUPAC4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESC[C@@H](NCC1(O)CCC(C(=O)O)CC1)c1cccc(Br)c1
InChIInChI=1S/C16H22BrNO3/c1-11(13-3-2-4-14(17)9-13)18-10-16(21)7-5-12(6-8-16)15(19)20/h2-4,9,11-12,18,21H,5-8,10H2,1H3,(H,19,20)/t11-,12?,16?/m1/s1
InChIKeyORVNXQHQXQZUBR-OPGSHWCFSA-N
MW356.26 g/mol
LogP3.11
Rot. Bonds5

About 4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106499581) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106499581
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESC[C@@H](NCC1(O)CCC(C(=O)O)CC1)c1cccc(Br)c1
InChIInChI=1S/C16H22BrNO3/c1-11(13-3-2-4-14(17)9-13)18-10-16(21)7-5-12(6-8-16)15(19)20/h2-4,9,11-12,18,21H,5-8,10H2,1H3,(H,19,20)/t11-,12?,16?/m1/s1
InChIKeyORVNXQHQXQZUBR-OPGSHWCFSA-N
XLogP3.11
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-(3-bromophenyl)ethylamino]methyl]oxan-4-ol
CID 79140113
4-hydroxy-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 106499600
N-[2-[1-(3-bromophenyl)ethylamino]ethyl]cyclopropanecarboxamide
CID 113246946
4-[(5-bromo-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499151
4-hydroxy-4-[(3-methylbutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 106498919
4-[(2,5-dibromoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499273
1-[[1-(3-bromophenyl)propylamino]methyl]-4,4-dimethylcyclohexan-1-ol
CID 65115199
4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid
CID 81382738
(1R)-1-(3-bromophenyl)-N-[(3-methyloxetan-3-yl)methyl]ethanamine
CID 81382574
2-amino-3-[[(1R)-1-(3-bromophenyl)ethyl]amino]propanoic acid
CID 103257311
1-[[[2-(3-bromophenyl)-2-hydroxyethyl]amino]methyl]-4-methylcyclohexan-1-ol
CID 65116445
2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-N-cyclohexylacetamide
CID 81382580

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106499581) is 4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is C[C@@H](NCC1(O)CCC(C(=O)O)CC1)c1cccc(Br)c1.
What is the InChIKey of 4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is ORVNXQHQXQZUBR-OPGSHWCFSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-11(13-3-2-4-14(17)9-13)18-10-16(21)7-5-12(6-8-16)15(19)20/h2-4,9,11-12,18,21H,5-8,10H2,1H3,(H,19,20)/t11-,12?,16?/m1/s1.
What are the key properties of 4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 356.26 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).