1-[(1-cyclopropylcyclopropyl)methyl]-3-(2-methylpropyl)-1,4-diazepane

C16H30N2 — CID 114095560

IUPAC1-[(1-cyclopropylcyclopropyl)methyl]-3-(2-methylpropyl)-1,4-diazepane
SMILESCC(C)CC1CN(CC2(C3CC3)CC2)CCCN1
InChIInChI=1S/C16H30N2/c1-13(2)10-15-11-18(9-3-8-17-15)12-16(6-7-16)14-4-5-14/h13-15,17H,3-12H2,1-2H3
InChIKeyXKNFPPSIFBGVAO-UHFFFAOYSA-N
MW250.43 g/mol
LogP2.89
Rot. Bonds5

About 1-[(1-cyclopropylcyclopropyl)methyl]-3-(2-methylpropyl)-1,4-diazepane

1-[(1-cyclopropylcyclopropyl)methyl]-3-(2-methylpropyl)-1,4-diazepane (PubChem CID 114095560) has the molecular formula C16H30N2 and a molecular weight of 250.43 g/mol. Its IUPAC name is 1-[(1-cyclopropylcyclopropyl)methyl]-3-(2-methylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(1-cyclopropylcyclopropyl)methyl]-3-(2-methylpropyl)-1,4-diazepane
PubChem CID114095560
Molecular FormulaC16H30N2
Molecular Weight250.43 g/mol
Exact Mass250.24
IUPAC Name1-[(1-cyclopropylcyclopropyl)methyl]-3-(2-methylpropyl)-1,4-diazepane
SMILESCC(C)CC1CN(CC2(C3CC3)CC2)CCCN1
InChIInChI=1S/C16H30N2/c1-13(2)10-15-11-18(9-3-8-17-15)12-16(6-7-16)14-4-5-14/h13-15,17H,3-12H2,1-2H3
InChIKeyXKNFPPSIFBGVAO-UHFFFAOYSA-N
XLogP2.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(E)-3-chloroprop-2-enyl]-3-(2-methylpropyl)-1,4-diazepane
CID 107901910
1-(3-fluoropropyl)-3-(2-methylpropyl)-1,4-diazepane
CID 81113598
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane
CID 64944188
1-[3-(2-methoxyethoxy)propyl]-3-(2-methylpropyl)-1,4-diazepane
CID 103414477
3-(2-methylpropyl)-1-(oxan-3-ylmethyl)-1,4-diazepane
CID 64950927
3-(2-methylpropyl)-1-(4-methylsulfanylbutyl)-1,4-diazepane
CID 113488331
1-[2-(2,2-difluoroethoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane
CID 114127986
3-(2-methylpropyl)-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane
CID 106432738
1-(1-methylpiperidin-3-yl)-3-(2-methylpropyl)-1,4-diazepane
CID 64944792
N-[[1-[(1-cyclopropylcyclopropyl)methyl]pyrrolidin-3-yl]methyl]propan-2-amine
CID 114095644
1-(4-methylcyclohexyl)-3-(2-methylpropyl)-1,4-diazepane
CID 64942540
1-[[1-(4-methylcyclohexyl)cyclopropyl]methyl]pyrrolidine
CID 58622811

Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopropylcyclopropyl)methyl]-3-(2-methylpropyl)-1,4-diazepane?
The IUPAC name of 1-[(1-cyclopropylcyclopropyl)methyl]-3-(2-methylpropyl)-1,4-diazepane (CID 114095560) is 1-[(1-cyclopropylcyclopropyl)methyl]-3-(2-methylpropyl)-1,4-diazepane.
What is the SMILES notation for 1-[(1-cyclopropylcyclopropyl)methyl]-3-(2-methylpropyl)-1,4-diazepane?
The canonical SMILES for 1-[(1-cyclopropylcyclopropyl)methyl]-3-(2-methylpropyl)-1,4-diazepane is CC(C)CC1CN(CC2(C3CC3)CC2)CCCN1.
What is the InChIKey of 1-[(1-cyclopropylcyclopropyl)methyl]-3-(2-methylpropyl)-1,4-diazepane?
The InChIKey is XKNFPPSIFBGVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2/c1-13(2)10-15-11-18(9-3-8-17-15)12-16(6-7-16)14-4-5-14/h13-15,17H,3-12H2,1-2H3.
What are the key properties of 1-[(1-cyclopropylcyclopropyl)methyl]-3-(2-methylpropyl)-1,4-diazepane?
1-[(1-cyclopropylcyclopropyl)methyl]-3-(2-methylpropyl)-1,4-diazepane has a molecular weight of 250.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclopropylcyclopropyl)methyl]-3-(2-methylpropyl)-1,4-diazepane is sourced from PubChem (CID 114095560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).