3-butan-2-yl-1-naphthalen-1-yl-1,4-diazepane

C19H26N2 — CID 64941881

IUPAC3-butan-2-yl-1-naphthalen-1-yl-1,4-diazepane
SMILESCCC(C)C1CN(c2cccc3ccccc23)CCCN1
InChIInChI=1S/C19H26N2/c1-3-15(2)18-14-21(13-7-12-20-18)19-11-6-9-16-8-4-5-10-17(16)19/h4-6,8-11,15,18,20H,3,7,12-14H2,1-2H3
InChIKeyBCAYGEQQQMGYOI-UHFFFAOYSA-N
MW282.43 g/mol
LogP4.05
Rot. Bonds3

About 3-butan-2-yl-1-naphthalen-1-yl-1,4-diazepane

3-butan-2-yl-1-naphthalen-1-yl-1,4-diazepane (PubChem CID 64941881) has the molecular formula C19H26N2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 3-butan-2-yl-1-naphthalen-1-yl-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-naphthalen-1-yl-1,4-diazepane
PubChem CID64941881
Molecular FormulaC19H26N2
Molecular Weight282.43 g/mol
Exact Mass282.21
IUPAC Name3-butan-2-yl-1-naphthalen-1-yl-1,4-diazepane
SMILESCCC(C)C1CN(c2cccc3ccccc23)CCCN1
InChIInChI=1S/C19H26N2/c1-3-15(2)18-14-21(13-7-12-20-18)19-11-6-9-16-8-4-5-10-17(16)19/h4-6,8-11,15,18,20H,3,7,12-14H2,1-2H3
InChIKeyBCAYGEQQQMGYOI-UHFFFAOYSA-N
XLogP4.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-butan-2-yl-1-(2-fluorophenyl)-1,4-diazepane
CID 64942519
3-butan-2-yl-1-(2-methyl-3-pyridinyl)-1,4-diazepane
CID 79043090
5-(3-propan-2-yl-1,4-diazepan-1-yl)isoquinoline
CID 64942773
3-butan-2-yl-1-(2,5-dimethoxyphenyl)-1,4-diazepane
CID 64942271
3-butan-2-yl-1-[2-(difluoromethoxy)phenyl]piperazine
CID 64925822
1-(5-bromo-2-methoxyphenyl)-3-butan-2-yl-1,4-diazepane
CID 64945226
3-butan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,4-diazepane
CID 64940918
3-butan-2-yl-1-(2,6-difluorophenyl)piperazine
CID 64926019
3-butan-2-yl-1-(2-phenylpropyl)-1,4-diazepane
CID 104592353
3-butan-2-yl-1-(4-chloro-2-methoxy-5-methylphenyl)-1,4-diazepane
CID 64944553
3-butan-2-yl-1-(2-phenylcyclopropyl)-1,4-diazepane
CID 64950135
1-(4-bromo-3-chlorophenyl)-3-butan-2-yl-1,4-diazepane
CID 107617323

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-naphthalen-1-yl-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-naphthalen-1-yl-1,4-diazepane (CID 64941881) is 3-butan-2-yl-1-naphthalen-1-yl-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-naphthalen-1-yl-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-naphthalen-1-yl-1,4-diazepane is CCC(C)C1CN(c2cccc3ccccc23)CCCN1.
What is the InChIKey of 3-butan-2-yl-1-naphthalen-1-yl-1,4-diazepane?
The InChIKey is BCAYGEQQQMGYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2/c1-3-15(2)18-14-21(13-7-12-20-18)19-11-6-9-16-8-4-5-10-17(16)19/h4-6,8-11,15,18,20H,3,7,12-14H2,1-2H3.
What are the key properties of 3-butan-2-yl-1-naphthalen-1-yl-1,4-diazepane?
3-butan-2-yl-1-naphthalen-1-yl-1,4-diazepane has a molecular weight of 282.43 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-naphthalen-1-yl-1,4-diazepane is sourced from PubChem (CID 64941881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).