[(2S)-7-amino-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-azepin-6-yl]methanol

C15H20N2O2 — CID 174330903

IUPAC[(2S)-7-amino-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-azepin-6-yl]methanol
SMILESCOc1ccc(C[C@@H]2CCC=C(CO)C(N)=N2)cc1
InChIInChI=1S/C15H20N2O2/c1-19-14-7-5-11(6-8-14)9-13-4-2-3-12(10-18)15(16)17-13/h3,5-8,13,18H,2,4,9-10H2,1H3,(H2,16,17)/t13-/m0/s1
InChIKeyYLDJCCACPNHEJX-ZDUSSCGKSA-N
MW260.34 g/mol
LogP1.68
Rot. Bonds4

About [(2S)-7-amino-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-azepin-6-yl]methanol

[(2S)-7-amino-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-azepin-6-yl]methanol (PubChem CID 174330903) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is [(2S)-7-amino-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-azepin-6-yl]methanol.

Molecular Properties

Compound Name[(2S)-7-amino-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-azepin-6-yl]methanol
PubChem CID174330903
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name[(2S)-7-amino-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-azepin-6-yl]methanol
SMILESCOc1ccc(C[C@@H]2CCC=C(CO)C(N)=N2)cc1
InChIInChI=1S/C15H20N2O2/c1-19-14-7-5-11(6-8-14)9-13-4-2-3-12(10-18)15(16)17-13/h3,5-8,13,18H,2,4,9-10H2,1H3,(H2,16,17)/t13-/m0/s1
InChIKeyYLDJCCACPNHEJX-ZDUSSCGKSA-N
XLogP1.68
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-7-amino-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-azepin-6-yl]methanol?
The IUPAC name of [(2S)-7-amino-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-azepin-6-yl]methanol (CID 174330903) is [(2S)-7-amino-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-azepin-6-yl]methanol.
What is the SMILES notation for [(2S)-7-amino-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-azepin-6-yl]methanol?
The canonical SMILES for [(2S)-7-amino-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-azepin-6-yl]methanol is COc1ccc(C[C@@H]2CCC=C(CO)C(N)=N2)cc1.
What is the InChIKey of [(2S)-7-amino-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-azepin-6-yl]methanol?
The InChIKey is YLDJCCACPNHEJX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-19-14-7-5-11(6-8-14)9-13-4-2-3-12(10-18)15(16)17-13/h3,5-8,13,18H,2,4,9-10H2,1H3,(H2,16,17)/t13-/m0/s1.
What are the key properties of [(2S)-7-amino-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-azepin-6-yl]methanol?
[(2S)-7-amino-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-azepin-6-yl]methanol has a molecular weight of 260.34 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-7-amino-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-azepin-6-yl]methanol is sourced from PubChem (CID 174330903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).