1-(4-tert-butylphenyl)-3-(2-methylpropyl)-1,4-diazepane

C19H32N2 — CID 64941886

IUPAC1-(4-tert-butylphenyl)-3-(2-methylpropyl)-1,4-diazepane
SMILESCC(C)CC1CN(c2ccc(C(C)(C)C)cc2)CCCN1
InChIInChI=1S/C19H32N2/c1-15(2)13-17-14-21(12-6-11-20-17)18-9-7-16(8-10-18)19(3,4)5/h7-10,15,17,20H,6,11-14H2,1-5H3
InChIKeyPHXNCCGJLBNFLR-UHFFFAOYSA-N
MW288.48 g/mol
LogP4.20
Rot. Bonds3

About 1-(4-tert-butylphenyl)-3-(2-methylpropyl)-1,4-diazepane

1-(4-tert-butylphenyl)-3-(2-methylpropyl)-1,4-diazepane (PubChem CID 64941886) has the molecular formula C19H32N2 and a molecular weight of 288.48 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(2-methylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(2-methylpropyl)-1,4-diazepane
PubChem CID64941886
Molecular FormulaC19H32N2
Molecular Weight288.48 g/mol
Exact Mass288.26
IUPAC Name1-(4-tert-butylphenyl)-3-(2-methylpropyl)-1,4-diazepane
SMILESCC(C)CC1CN(c2ccc(C(C)(C)C)cc2)CCCN1
InChIInChI=1S/C19H32N2/c1-15(2)13-17-14-21(12-6-11-20-17)18-9-7-16(8-10-18)19(3,4)5/h7-10,15,17,20H,6,11-14H2,1-5H3
InChIKeyPHXNCCGJLBNFLR-UHFFFAOYSA-N
XLogP4.20
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 ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methylpropyl)-1-phenyl-1,4-diazepane
CID 64943310
N,N-dimethyl-4-[3-(2-methylpropyl)-1,4-diazepan-1-yl]aniline
CID 64944334
1-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)-1,4-diazepane
CID 64942750
1-(3,4-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 64944342
3-(2-methylpropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazepane
CID 82794456
1-(2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 64944305
1-(4-butylphenyl)-3-(2-methylpropyl)piperazine
CID 64924056
1-(3,4-difluorophenyl)-3-(2-methylpropyl)piperazine
CID 64924018
3-(2-methylpropyl)-1-(2-propylphenyl)-1,4-diazepane
CID 64944639
1-(4-bromo-2,3-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 107794378
1-(2-fluoro-4-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 64943133
1-(2-bromo-5-fluorophenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 107640081

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(2-methylpropyl)-1,4-diazepane?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(2-methylpropyl)-1,4-diazepane (CID 64941886) is 1-(4-tert-butylphenyl)-3-(2-methylpropyl)-1,4-diazepane.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(2-methylpropyl)-1,4-diazepane?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(2-methylpropyl)-1,4-diazepane is CC(C)CC1CN(c2ccc(C(C)(C)C)cc2)CCCN1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(2-methylpropyl)-1,4-diazepane?
The InChIKey is PHXNCCGJLBNFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2/c1-15(2)13-17-14-21(12-6-11-20-17)18-9-7-16(8-10-18)19(3,4)5/h7-10,15,17,20H,6,11-14H2,1-5H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-(2-methylpropyl)-1,4-diazepane?
1-(4-tert-butylphenyl)-3-(2-methylpropyl)-1,4-diazepane has a molecular weight of 288.48 g/mol, XLogP of 4.20, 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)-3-(2-methylpropyl)-1,4-diazepane is sourced from PubChem (CID 64941886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).