3-butan-2-yl-1-(3-chloro-2-methylprop-2-enyl)-7-methyl-1,4-diazepane

C14H27ClN2 — CID 106440584

IUPAC3-butan-2-yl-1-(3-chloro-2-methylprop-2-enyl)-7-methyl-1,4-diazepane
SMILESCCC(C)C1CN(CC(C)=CCl)C(C)CCN1
InChIInChI=1S/C14H27ClN2/c1-5-12(3)14-10-17(9-11(2)8-15)13(4)6-7-16-14/h8,12-14,16H,5-7,9-10H2,1-4H3
InChIKeyGJQQYYFXDZAEQA-UHFFFAOYSA-N
MW258.84 g/mol
LogP3.23
Rot. Bonds4

About 3-butan-2-yl-1-(3-chloro-2-methylprop-2-enyl)-7-methyl-1,4-diazepane

3-butan-2-yl-1-(3-chloro-2-methylprop-2-enyl)-7-methyl-1,4-diazepane (PubChem CID 106440584) has the molecular formula C14H27ClN2 and a molecular weight of 258.84 g/mol. Its IUPAC name is 3-butan-2-yl-1-(3-chloro-2-methylprop-2-enyl)-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-(3-chloro-2-methylprop-2-enyl)-7-methyl-1,4-diazepane
PubChem CID106440584
Molecular FormulaC14H27ClN2
Molecular Weight258.84 g/mol
Exact Mass258.19
IUPAC Name3-butan-2-yl-1-(3-chloro-2-methylprop-2-enyl)-7-methyl-1,4-diazepane
SMILESCCC(C)C1CN(CC(C)=CCl)C(C)CCN1
InChIInChI=1S/C14H27ClN2/c1-5-12(3)14-10-17(9-11(2)8-15)13(4)6-7-16-14/h8,12-14,16H,5-7,9-10H2,1-4H3
InChIKeyGJQQYYFXDZAEQA-UHFFFAOYSA-N
XLogP3.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.84
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-butan-2-yl-1-(3-chloro-2-methylprop-2-enyl)-2-propan-2-ylpiperazine
CID 106440439
3-butan-2-yl-1-(2,2-difluoroethyl)-7-methyl-1,4-diazepane
CID 64870751
3-butan-2-yl-1-(cyclopentylmethyl)-7-methyl-1,4-diazepane
CID 64871545
5-butan-2-yl-1-(3-chloro-2-methylprop-2-enyl)-2-ethyl-2-methylpiperazine
CID 106440446
3-butan-2-yl-1-[(2,4-dichlorophenyl)methyl]-7-methyl-1,4-diazepane
CID 64871546
3-butan-2-yl-1-[(2-chloro-5-fluorophenyl)methyl]-7-methyl-1,4-diazepane
CID 102620786
3-butan-2-yl-1-[(3,4-dimethylphenyl)methyl]-7-methyl-1,4-diazepane
CID 64870557
1-[(5-bromothiophen-2-yl)methyl]-3-butan-2-yl-7-methyl-1,4-diazepane
CID 64870754
3-butan-2-yl-1-[(3,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane
CID 82926547
3-butan-2-yl-7-methyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
CID 64869370
1-(3-chloro-2-methylprop-2-enyl)-2-methyl-5-propylpiperazine
CID 106440351
1-(3-chloro-2-methylprop-2-enyl)-3-propan-2-ylpiperazine
CID 106440306

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(3-chloro-2-methylprop-2-enyl)-7-methyl-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-(3-chloro-2-methylprop-2-enyl)-7-methyl-1,4-diazepane (CID 106440584) is 3-butan-2-yl-1-(3-chloro-2-methylprop-2-enyl)-7-methyl-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-(3-chloro-2-methylprop-2-enyl)-7-methyl-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-(3-chloro-2-methylprop-2-enyl)-7-methyl-1,4-diazepane is CCC(C)C1CN(CC(C)=CCl)C(C)CCN1.
What is the InChIKey of 3-butan-2-yl-1-(3-chloro-2-methylprop-2-enyl)-7-methyl-1,4-diazepane?
The InChIKey is GJQQYYFXDZAEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27ClN2/c1-5-12(3)14-10-17(9-11(2)8-15)13(4)6-7-16-14/h8,12-14,16H,5-7,9-10H2,1-4H3.
What are the key properties of 3-butan-2-yl-1-(3-chloro-2-methylprop-2-enyl)-7-methyl-1,4-diazepane?
3-butan-2-yl-1-(3-chloro-2-methylprop-2-enyl)-7-methyl-1,4-diazepane has a molecular weight of 258.84 g/mol, XLogP of 3.23, 4 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-(3-chloro-2-methylprop-2-enyl)-7-methyl-1,4-diazepane is sourced from PubChem (CID 106440584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).