3-butan-2-yl-1-(cyclopentylmethyl)-7-methyl-1,4-diazepane

C16H32N2 — CID 64871545

IUPAC3-butan-2-yl-1-(cyclopentylmethyl)-7-methyl-1,4-diazepane
SMILESCCC(C)C1CN(CC2CCCC2)C(C)CCN1
InChIInChI=1S/C16H32N2/c1-4-13(2)16-12-18(14(3)9-10-17-16)11-15-7-5-6-8-15/h13-17H,4-12H2,1-3H3
InChIKeyUOXHSTWRLNEGTQ-UHFFFAOYSA-N
MW252.45 g/mol
LogP3.28
Rot. Bonds4

About 3-butan-2-yl-1-(cyclopentylmethyl)-7-methyl-1,4-diazepane

3-butan-2-yl-1-(cyclopentylmethyl)-7-methyl-1,4-diazepane (PubChem CID 64871545) has the molecular formula C16H32N2 and a molecular weight of 252.45 g/mol. Its IUPAC name is 3-butan-2-yl-1-(cyclopentylmethyl)-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-(cyclopentylmethyl)-7-methyl-1,4-diazepane
PubChem CID64871545
Molecular FormulaC16H32N2
Molecular Weight252.45 g/mol
Exact Mass252.26
IUPAC Name3-butan-2-yl-1-(cyclopentylmethyl)-7-methyl-1,4-diazepane
SMILESCCC(C)C1CN(CC2CCCC2)C(C)CCN1
InChIInChI=1S/C16H32N2/c1-4-13(2)16-12-18(14(3)9-10-17-16)11-15-7-5-6-8-15/h13-17H,4-12H2,1-3H3
InChIKeyUOXHSTWRLNEGTQ-UHFFFAOYSA-N
XLogP3.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-N2-(2-cyclopentylethyl)-N1-((R)-1-(methylamino)pentan-2-yl)pentane-1,2-diamine
CID 45482209
(2R)-2-N-[(2S,3S)-2-(cyclopentylmethylamino)-3-methylpentyl]-1-N,6-N-dimethylhexane-1,2,6-triamine
CID 24792590
1-cyclopropyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]propan-2-amine
CID 75383148
4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]pentan-2-amine
CID 84588330
10-(2-Fluoroethyl)-9-methyl-6,10-diazaspiro[4.6]undecane
CID 80696612
10-(3-Fluoropropyl)-9-methyl-6,10-diazaspiro[4.6]undecane
CID 81113015
1-(2-Methylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane
CID 113808361
1-(1-Cyclopentylethyl)-6-(trifluoromethyl)-1,4-diazepane
CID 113808365
1-(3-Methylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane
CID 113808386
1-[(3,3-Difluorocyclopentyl)methyl]-3-propyl-1,4-diazepane
CID 114225362
(5aR,8aR)-1-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[e][1,4]diazepine
CID 178190447
2,8-dimethyl-N-[3-(4-methylazepan-1-yl)propyl]nonan-5-amine
CID 19026115

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(cyclopentylmethyl)-7-methyl-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-(cyclopentylmethyl)-7-methyl-1,4-diazepane (CID 64871545) is 3-butan-2-yl-1-(cyclopentylmethyl)-7-methyl-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-(cyclopentylmethyl)-7-methyl-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-(cyclopentylmethyl)-7-methyl-1,4-diazepane is CCC(C)C1CN(CC2CCCC2)C(C)CCN1.
What is the InChIKey of 3-butan-2-yl-1-(cyclopentylmethyl)-7-methyl-1,4-diazepane?
The InChIKey is UOXHSTWRLNEGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2/c1-4-13(2)16-12-18(14(3)9-10-17-16)11-15-7-5-6-8-15/h13-17H,4-12H2,1-3H3.
What are the key properties of 3-butan-2-yl-1-(cyclopentylmethyl)-7-methyl-1,4-diazepane?
3-butan-2-yl-1-(cyclopentylmethyl)-7-methyl-1,4-diazepane has a molecular weight of 252.45 g/mol, XLogP of 3.28, 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-(cyclopentylmethyl)-7-methyl-1,4-diazepane is sourced from PubChem (CID 64871545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).