(1R,5S)-N-[4-(aminomethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide

C14H19N3O — CID 176941166

IUPAC(1R,5S)-N-[4-(aminomethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESNCc1ccc(NC(=O)N2[C@@H]3CCC[C@H]2C3)cc1
InChIInChI=1S/C14H19N3O/c15-9-10-4-6-11(7-5-10)16-14(18)17-12-2-1-3-13(17)8-12/h4-7,12-13H,1-3,8-9,15H2,(H,16,18)/t12-,13+
InChIKeyYFMXAUNJISIWET-BETUJISGSA-N
MW245.33 g/mol
LogP2.30
Rot. Bonds2

About (1R,5S)-N-[4-(aminomethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide

(1R,5S)-N-[4-(aminomethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 176941166) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is (1R,5S)-N-[4-(aminomethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-[4-(aminomethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID176941166
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name(1R,5S)-N-[4-(aminomethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESNCc1ccc(NC(=O)N2[C@@H]3CCC[C@H]2C3)cc1
InChIInChI=1S/C14H19N3O/c15-9-10-4-6-11(7-5-10)16-14(18)17-12-2-1-3-13(17)8-12/h4-7,12-13H,1-3,8-9,15H2,(H,16,18)/t12-,13+
InChIKeyYFMXAUNJISIWET-BETUJISGSA-N
XLogP2.30
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-chlorophenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide;propane
CID 176941389
N-[4-(aminomethyl)phenyl]-3,4-dihydroxypyrrolidine-1-carboxamide
CID 106670528
N-[4-(aminomethyl)phenyl]-4-methylpiperidine-1-carboxamide
CID 43133019
3-acetamido-N-(4-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 3218280
N-[4-(aminomethyl)phenyl]cyclohexanecarboxamide
CID 16775689
N-[4-(aminomethyl)phenyl]-2-ethylazepane-1-carboxamide
CID 104690862
(1R,5R)-3-(cyclopropanecarbonylamino)-N-(4-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 98110437
(1R,5R)-N-[3-(aminomethyl)phenyl]-3-azabicyclo[3.3.1]nonane-3-carboxamide
CID 74243413
(1R,5S)-3-acetamido-N-(4-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 7403546
3-[4-(aminomethyl)phenyl]-1-cyclobutyl-1-(3-hydroxypropyl)urea
CID 102865027
N-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 63764022
N-[4-(aminomethyl)phenyl]-3-[cyclohexyl(methyl)amino]propanamide
CID 16780915

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-[4-(aminomethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of (1R,5S)-N-[4-(aminomethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 176941166) is (1R,5S)-N-[4-(aminomethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for (1R,5S)-N-[4-(aminomethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for (1R,5S)-N-[4-(aminomethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide is NCc1ccc(NC(=O)N2[C@@H]3CCC[C@H]2C3)cc1.
What is the InChIKey of (1R,5S)-N-[4-(aminomethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is YFMXAUNJISIWET-BETUJISGSA-N. The full InChI is InChI=1S/C14H19N3O/c15-9-10-4-6-11(7-5-10)16-14(18)17-12-2-1-3-13(17)8-12/h4-7,12-13H,1-3,8-9,15H2,(H,16,18)/t12-,13+.
What are the key properties of (1R,5S)-N-[4-(aminomethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?
(1R,5S)-N-[4-(aminomethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 245.33 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-[4-(aminomethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 176941166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).