(3S)-4-benzyl-8-methoxy-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine

C18H23N3O — CID 10017542

IUPAC(3S)-4-benzyl-8-methoxy-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine
SMILESCOc1ccc2c(c1N)NC[C@H](C)N(Cc1ccccc1)C2
InChIInChI=1S/C18H23N3O/c1-13-10-20-18-15(8-9-16(22-2)17(18)19)12-21(13)11-14-6-4-3-5-7-14/h3-9,13,20H,10-12,19H2,1-2H3/t13-/m0/s1
InChIKeyNMXLLTSBMCTQMT-ZDUSSCGKSA-N
MW297.40 g/mol
LogP3.09
Rot. Bonds3

About (3S)-4-benzyl-8-methoxy-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine

(3S)-4-benzyl-8-methoxy-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine (PubChem CID 10017542) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is (3S)-4-benzyl-8-methoxy-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine.

Molecular Properties

Compound Name(3S)-4-benzyl-8-methoxy-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine
PubChem CID10017542
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name(3S)-4-benzyl-8-methoxy-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine
SMILESCOc1ccc2c(c1N)NC[C@H](C)N(Cc1ccccc1)C2
InChIInChI=1S/C18H23N3O/c1-13-10-20-18-15(8-9-16(22-2)17(18)19)12-21(13)11-14-6-4-3-5-7-14/h3-9,13,20H,10-12,19H2,1-2H3/t13-/m0/s1
InChIKeyNMXLLTSBMCTQMT-ZDUSSCGKSA-N
XLogP3.09
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-benzyl-8-methoxy-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine?
The IUPAC name of (3S)-4-benzyl-8-methoxy-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine (CID 10017542) is (3S)-4-benzyl-8-methoxy-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine.
What is the SMILES notation for (3S)-4-benzyl-8-methoxy-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine?
The canonical SMILES for (3S)-4-benzyl-8-methoxy-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine is COc1ccc2c(c1N)NC[C@H](C)N(Cc1ccccc1)C2.
What is the InChIKey of (3S)-4-benzyl-8-methoxy-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine?
The InChIKey is NMXLLTSBMCTQMT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N3O/c1-13-10-20-18-15(8-9-16(22-2)17(18)19)12-21(13)11-14-6-4-3-5-7-14/h3-9,13,20H,10-12,19H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-4-benzyl-8-methoxy-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine?
(3S)-4-benzyl-8-methoxy-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine has a molecular weight of 297.40 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-benzyl-8-methoxy-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine is sourced from PubChem (CID 10017542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).