(3S)-N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-3-amine

C19H29N5O — CID 124622673

IUPAC(3S)-N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-3-amine
SMILESCOc1cccc(N2CCC[C@H](NCc3cn(C(C)(C)C)nn3)C2)c1
InChIInChI=1S/C19H29N5O/c1-19(2,3)24-14-16(21-22-24)12-20-15-7-6-10-23(13-15)17-8-5-9-18(11-17)25-4/h5,8-9,11,14-15,20H,6-7,10,12-13H2,1-4H3/t15-/m0/s1
InChIKeyBBKNHKFTWQAZNH-HNNXBMFYSA-N
MW343.48 g/mol
LogP2.80
Rot. Bonds5

About (3S)-N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-3-amine

(3S)-N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-3-amine (PubChem CID 124622673) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is (3S)-N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-3-amine
PubChem CID124622673
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC Name(3S)-N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-3-amine
SMILESCOc1cccc(N2CCC[C@H](NCc3cn(C(C)(C)C)nn3)C2)c1
InChIInChI=1S/C19H29N5O/c1-19(2,3)24-14-16(21-22-24)12-20-15-7-6-10-23(13-15)17-8-5-9-18(11-17)25-4/h5,8-9,11,14-15,20H,6-7,10,12-13H2,1-4H3/t15-/m0/s1
InChIKeyBBKNHKFTWQAZNH-HNNXBMFYSA-N
XLogP2.80
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-3-amine?
The IUPAC name of (3S)-N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-3-amine (CID 124622673) is (3S)-N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-3-amine.
What is the SMILES notation for (3S)-N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-3-amine?
The canonical SMILES for (3S)-N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-3-amine is COc1cccc(N2CCC[C@H](NCc3cn(C(C)(C)C)nn3)C2)c1.
What is the InChIKey of (3S)-N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-3-amine?
The InChIKey is BBKNHKFTWQAZNH-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29N5O/c1-19(2,3)24-14-16(21-22-24)12-20-15-7-6-10-23(13-15)17-8-5-9-18(11-17)25-4/h5,8-9,11,14-15,20H,6-7,10,12-13H2,1-4H3/t15-/m0/s1.
What are the key properties of (3S)-N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-3-amine?
(3S)-N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-3-amine has a molecular weight of 343.48 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-3-amine is sourced from PubChem (CID 124622673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).