(1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine

C22H25N3O — CID 99696414

IUPAC(1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCOc1ccc2c(c1)CCC[C@@H]2NCc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C22H25N3O/c1-26-20-9-10-21-19(13-20)3-2-4-22(21)24-14-17-5-7-18(8-6-17)15-25-12-11-23-16-25/h5-13,16,22,24H,2-4,14-15H2,1H3/t22-/m0/s1
InChIKeyXIZPBVIJTKQLJC-QFIPXVFZSA-N
MW347.46 g/mol
LogP4.11
Rot. Bonds6

About (1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine

(1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 99696414) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is (1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name(1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID99696414
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name(1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCOc1ccc2c(c1)CCC[C@@H]2NCc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C22H25N3O/c1-26-20-9-10-21-19(13-20)3-2-4-22(21)24-14-17-5-7-18(8-6-17)15-25-12-11-23-16-25/h5-13,16,22,24H,2-4,14-15H2,1H3/t22-/m0/s1
InChIKeyXIZPBVIJTKQLJC-QFIPXVFZSA-N
XLogP4.11
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of (1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine (CID 99696414) is (1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for (1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for (1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine is COc1ccc2c(c1)CCC[C@@H]2NCc1ccc(Cn2ccnc2)cc1.
What is the InChIKey of (1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is XIZPBVIJTKQLJC-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25N3O/c1-26-20-9-10-21-19(13-20)3-2-4-22(21)24-14-17-5-7-18(8-6-17)15-25-12-11-23-16-25/h5-13,16,22,24H,2-4,14-15H2,1H3/t22-/m0/s1.
What are the key properties of (1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine?
(1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 347.46 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 99696414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).