1-[(4-tert-butylphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane

C19H32N2 — CID 64870731

IUPAC1-[(4-tert-butylphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane
SMILESCCC1(C)CN(Cc2ccc(C(C)(C)C)cc2)CCCN1
InChIInChI=1S/C19H32N2/c1-6-19(5)15-21(13-7-12-20-19)14-16-8-10-17(11-9-16)18(2,3)4/h8-11,20H,6-7,12-15H2,1-5H3
InChIKeySAPITRAYAHDAOT-UHFFFAOYSA-N
MW288.48 g/mol
LogP3.95
Rot. Bonds3

About 1-[(4-tert-butylphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane

1-[(4-tert-butylphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane (PubChem CID 64870731) has the molecular formula C19H32N2 and a molecular weight of 288.48 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane
PubChem CID64870731
Molecular FormulaC19H32N2
Molecular Weight288.48 g/mol
Exact Mass288.26
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane
SMILESCCC1(C)CN(Cc2ccc(C(C)(C)C)cc2)CCCN1
InChIInChI=1S/C19H32N2/c1-6-19(5)15-21(13-7-12-20-19)14-16-8-10-17(11-9-16)18(2,3)4/h8-11,20H,6-7,12-15H2,1-5H3
InChIKeySAPITRAYAHDAOT-UHFFFAOYSA-N
XLogP3.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane (CID 64870731) is 1-[(4-tert-butylphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane is CCC1(C)CN(Cc2ccc(C(C)(C)C)cc2)CCCN1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane?
The InChIKey is SAPITRAYAHDAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2/c1-6-19(5)15-21(13-7-12-20-19)14-16-8-10-17(11-9-16)18(2,3)4/h8-11,20H,6-7,12-15H2,1-5H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane?
1-[(4-tert-butylphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane has a molecular weight of 288.48 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane is sourced from PubChem (CID 64870731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).