[(1R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]methanol;benzoic acid

C14H21NO3 — CID 160858127

IUPAC[(1R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]methanol;benzoic acid
SMILESCC1(C)C(CN)[C@H]1CO.O=C(O)c1ccccc1
InChIInChI=1S/C7H15NO.C7H6O2/c1-7(2)5(3-8)6(7)4-9;8-7(9)6-4-2-1-3-5-6/h5-6,9H,3-4,8H2,1-2H3;1-5H,(H,8,9)/t5?,6-;/m1./s1
InChIKeySKDBIUCSFCCRAN-QFWZMSBNSA-N
MW251.33 g/mol
LogP1.59
Rot. Bonds3

About [(1R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]methanol;benzoic acid

[(1R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]methanol;benzoic acid (PubChem CID 160858127) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is [(1R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]methanol;benzoic acid.

Molecular Properties

Compound Name[(1R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]methanol;benzoic acid
PubChem CID160858127
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name[(1R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]methanol;benzoic acid
SMILESCC1(C)C(CN)[C@H]1CO.O=C(O)c1ccccc1
InChIInChI=1S/C7H15NO.C7H6O2/c1-7(2)5(3-8)6(7)4-9;8-7(9)6-4-2-1-3-5-6/h5-6,9H,3-4,8H2,1-2H3;1-5H,(H,8,9)/t5?,6-;/m1./s1
InChIKeySKDBIUCSFCCRAN-QFWZMSBNSA-N
XLogP1.59
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]methanol;benzoic acid?
The IUPAC name of [(1R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]methanol;benzoic acid (CID 160858127) is [(1R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]methanol;benzoic acid.
What is the SMILES notation for [(1R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]methanol;benzoic acid?
The canonical SMILES for [(1R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]methanol;benzoic acid is CC1(C)C(CN)[C@H]1CO.O=C(O)c1ccccc1.
What is the InChIKey of [(1R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]methanol;benzoic acid?
The InChIKey is SKDBIUCSFCCRAN-QFWZMSBNSA-N. The full InChI is InChI=1S/C7H15NO.C7H6O2/c1-7(2)5(3-8)6(7)4-9;8-7(9)6-4-2-1-3-5-6/h5-6,9H,3-4,8H2,1-2H3;1-5H,(H,8,9)/t5?,6-;/m1./s1.
What are the key properties of [(1R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]methanol;benzoic acid?
[(1R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]methanol;benzoic acid has a molecular weight of 251.33 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]methanol;benzoic acid is sourced from PubChem (CID 160858127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).