N-tert-butyl-7-(4-methoxyphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine

C16H23N3O — CID 12834601

IUPACN-tert-butyl-7-(4-methoxyphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine
SMILESCOc1ccc(C2=CC(NC(C)(C)C)=NCCN2)cc1
InChIInChI=1S/C16H23N3O/c1-16(2,3)19-15-11-14(17-9-10-18-15)12-5-7-13(20-4)8-6-12/h5-8,11,17H,9-10H2,1-4H3,(H,18,19)
InChIKeyVQCNZOZVOVKWNU-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.43
Rot. Bonds2

About N-tert-butyl-7-(4-methoxyphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine

N-tert-butyl-7-(4-methoxyphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine (PubChem CID 12834601) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is N-tert-butyl-7-(4-methoxyphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine.

Molecular Properties

Compound NameN-tert-butyl-7-(4-methoxyphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine
PubChem CID12834601
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC NameN-tert-butyl-7-(4-methoxyphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine
SMILESCOc1ccc(C2=CC(NC(C)(C)C)=NCCN2)cc1
InChIInChI=1S/C16H23N3O/c1-16(2,3)19-15-11-14(17-9-10-18-15)12-5-7-13(20-4)8-6-12/h5-8,11,17H,9-10H2,1-4H3,(H,18,19)
InChIKeyVQCNZOZVOVKWNU-UHFFFAOYSA-N
XLogP2.43
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-7-(4-methoxyphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine?
The IUPAC name of N-tert-butyl-7-(4-methoxyphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine (CID 12834601) is N-tert-butyl-7-(4-methoxyphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine.
What is the SMILES notation for N-tert-butyl-7-(4-methoxyphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine?
The canonical SMILES for N-tert-butyl-7-(4-methoxyphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine is COc1ccc(C2=CC(NC(C)(C)C)=NCCN2)cc1.
What is the InChIKey of N-tert-butyl-7-(4-methoxyphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine?
The InChIKey is VQCNZOZVOVKWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-16(2,3)19-15-11-14(17-9-10-18-15)12-5-7-13(20-4)8-6-12/h5-8,11,17H,9-10H2,1-4H3,(H,18,19).
What are the key properties of N-tert-butyl-7-(4-methoxyphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine?
N-tert-butyl-7-(4-methoxyphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine has a molecular weight of 273.38 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-7-(4-methoxyphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine is sourced from PubChem (CID 12834601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).