[(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]carbamic acid

C12H18N2O2 — CID 68872391

IUPAC[(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]carbamic acid
SMILESC[C@H](N)c1cccc(C[C@H](C)NC(=O)O)c1
InChIInChI=1S/C12H18N2O2/c1-8(14-12(15)16)6-10-4-3-5-11(7-10)9(2)13/h3-5,7-9,14H,6,13H2,1-2H3,(H,15,16)/t8-,9-/m0/s1
InChIKeyIUKUXSRTOOXKFS-IUCAKERBSA-N
MW222.29 g/mol
LogP1.90
Rot. Bonds4

About [(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]carbamic acid

[(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]carbamic acid (PubChem CID 68872391) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is [(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]carbamic acid
PubChem CID68872391
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name[(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]carbamic acid
SMILESC[C@H](N)c1cccc(C[C@H](C)NC(=O)O)c1
InChIInChI=1S/C12H18N2O2/c1-8(14-12(15)16)6-10-4-3-5-11(7-10)9(2)13/h3-5,7-9,14H,6,13H2,1-2H3,(H,15,16)/t8-,9-/m0/s1
InChIKeyIUKUXSRTOOXKFS-IUCAKERBSA-N
XLogP1.90
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(1-aminoethyl)phenyl]acetic acid
CID 55283105
1-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamic acid
CID 70165401
benzyl N-[(2S)-1-[3-[(1R)-1-hydroxyethyl]phenyl]propan-2-yl]carbamate
CID 58748908
2-[3-[2-(1-phenylethylamino)propyl]phenyl]propanoic acid
CID 69325178
1-(3-benzylphenyl)ethanamine
CID 69109207
1-[3-(1-aminoethyl)phenyl]-3-(4-methylpentan-2-yl)urea
CID 61341307
(2R)-2-amino-N-(1-phenylpropan-2-yl)propanamide
CID 78923419
(1R)-1-(3-ethylphenyl)ethanamine
CID 55277637
2-methyl-3-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]propanoic acid
CID 68837599
N-[[3-(1-aminoethyl)phenyl]methyl]-2,2-dimethylpropanamide
CID 165439850
[(2S)-1-(4-hydroxyphenyl)propan-2-yl]carbamic acid
CID 124508416
2,2-diphenyl-N-[(2R)-1-phenylpropan-2-yl]acetamide
CID 1375536

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]carbamic acid (CID 68872391) is [(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]carbamic acid is C[C@H](N)c1cccc(C[C@H](C)NC(=O)O)c1.
What is the InChIKey of [(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]carbamic acid?
The InChIKey is IUKUXSRTOOXKFS-IUCAKERBSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-8(14-12(15)16)6-10-4-3-5-11(7-10)9(2)13/h3-5,7-9,14H,6,13H2,1-2H3,(H,15,16)/t8-,9-/m0/s1.
What are the key properties of [(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]carbamic acid?
[(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]carbamic acid has a molecular weight of 222.29 g/mol, XLogP of 1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]carbamic acid is sourced from PubChem (CID 68872391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).