[3-(1-aminoethyl)phenyl]-tert-butylcarbamic acid

C13H20N2O2 — CID 66763803

IUPAC[3-(1-aminoethyl)phenyl]-tert-butylcarbamic acid
SMILESCC(N)c1cccc(N(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C13H20N2O2/c1-9(14)10-6-5-7-11(8-10)15(12(16)17)13(2,3)4/h5-9H,14H2,1-4H3,(H,16,17)
InChIKeyBYNZAXYOCZIDBW-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.99
Rot. Bonds2

About [3-(1-aminoethyl)phenyl]-tert-butylcarbamic acid

[3-(1-aminoethyl)phenyl]-tert-butylcarbamic acid (PubChem CID 66763803) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is [3-(1-aminoethyl)phenyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[3-(1-aminoethyl)phenyl]-tert-butylcarbamic acid
PubChem CID66763803
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name[3-(1-aminoethyl)phenyl]-tert-butylcarbamic acid
SMILESCC(N)c1cccc(N(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C13H20N2O2/c1-9(14)10-6-5-7-11(8-10)15(12(16)17)13(2,3)4/h5-9H,14H2,1-4H3,(H,16,17)
InChIKeyBYNZAXYOCZIDBW-UHFFFAOYSA-N
XLogP2.99
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1R)-1-aminoethyl]-N,N-dimethylaniline;dihydrochloride
CID 53484765
tert-butyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid
CID 53400604
3-(1-aminoethyl)-N,N-dimethylbenzamide
CID 70320648
2-[3-(1-aminoethyl)phenyl]acetic acid
CID 55283105
(1R)-1-phenylethanamine;propan-2-one
CID 54416751
1-tert-butyl-1-phenylurea
CID 19102233
3-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79628999
1-(3-propan-2-ylphenyl)ethanamine
CID 63886929
N-[[3-(1-aminoethyl)phenyl]methyl]-2,2-dimethylpropanamide
CID 165439850
(2S)-2-amino-N-methyl-N-(3-propan-2-ylphenyl)propanamide;hydrochloride
CID 119305750
4-[(1R)-1-aminoethyl]-2-tert-butylbenzoic acid
CID 67395946
1-[3-(3,3-dimethylbutan-2-yloxy)phenyl]ethanamine
CID 117052163

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)phenyl]-tert-butylcarbamic acid?
The IUPAC name of [3-(1-aminoethyl)phenyl]-tert-butylcarbamic acid (CID 66763803) is [3-(1-aminoethyl)phenyl]-tert-butylcarbamic acid.
What is the SMILES notation for [3-(1-aminoethyl)phenyl]-tert-butylcarbamic acid?
The canonical SMILES for [3-(1-aminoethyl)phenyl]-tert-butylcarbamic acid is CC(N)c1cccc(N(C(=O)O)C(C)(C)C)c1.
What is the InChIKey of [3-(1-aminoethyl)phenyl]-tert-butylcarbamic acid?
The InChIKey is BYNZAXYOCZIDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9(14)10-6-5-7-11(8-10)15(12(16)17)13(2,3)4/h5-9H,14H2,1-4H3,(H,16,17).
What are the key properties of [3-(1-aminoethyl)phenyl]-tert-butylcarbamic acid?
[3-(1-aminoethyl)phenyl]-tert-butylcarbamic acid has a molecular weight of 236.31 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)phenyl]-tert-butylcarbamic acid is sourced from PubChem (CID 66763803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).