1,3-Bis(3-methylbutyl)-1,3-diazepan-2-imine

C15H31N3 — CID 70518958

IUPAC1,3-bis(3-methylbutyl)-1,3-diazepan-2-imine
SMILESCC(C)CCN1CCCCN(C1=N)CCC(C)C
InChIInChI=1S/C15H31N3/c1-13(2)7-11-17-9-5-6-10-18(15(17)16)12-8-14(3)4/h13-14,16H,5-12H2,1-4H3
InChIKeyBJMDLOWZMVDLQI-UHFFFAOYSA-N
MW253.43 g/mol
LogP3.70
Rot. Bonds6

About 1,3-Bis(3-methylbutyl)-1,3-diazepan-2-imine

1,3-Bis(3-methylbutyl)-1,3-diazepan-2-imine (PubChem CID 70518958) has the molecular formula C15H31N3 and a molecular weight of 253.43 g/mol. Its IUPAC name is 1,3-bis(3-methylbutyl)-1,3-diazepan-2-imine.

Molecular Properties

Compound Name1,3-Bis(3-methylbutyl)-1,3-diazepan-2-imine
PubChem CID70518958
Molecular FormulaC15H31N3
Molecular Weight253.43 g/mol
Exact Mass253.25
IUPAC Name1,3-bis(3-methylbutyl)-1,3-diazepan-2-imine
SMILESCC(C)CCN1CCCCN(C1=N)CCC(C)C
InChIInChI=1S/C15H31N3/c1-13(2)7-11-17-9-5-6-10-18(15(17)16)12-8-14(3)4/h13-14,16H,5-12H2,1-4H3
InChIKeyBJMDLOWZMVDLQI-UHFFFAOYSA-N
XLogP3.70
TPSA30.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity224

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N,N-diisoamyl-guanidine
CID 103670835
1,1-Bis(2-methylpropyl)guanidine
CID 9485
N,N,3-trimethylpyrrolidine-1-carboximidamide
CID 20684890
1,3-Di(propan-2-yl)-1,3-diazepan-2-imine
CID 57659167
4-Methylazepane-1-carboximidamide
CID 63627751
4-Ethylazepane-1-carboximidamide
CID 64356251
1,3-Dimethyl-1,3-diazepan-2-imine
CID 70313790
1,1-Dibutyl-3,3-dimethylguanidine
CID 86090035
1,1-Dimethyl-3,3-bis(2-methylpropyl)guanidine
CID 87304834
1,1,3,3-Tetrakis(3-methylbutyl)guanidine
CID 121302630
1-(3-Methylbutyl)-1-propylguanidine
CID 138105473
1,3-Dimethyl-1,3-bis(2-methylpropyl)guanidine
CID 140221577

Frequently Asked Questions

What is the IUPAC name of 1,3-Bis(3-methylbutyl)-1,3-diazepan-2-imine?
The IUPAC name of 1,3-Bis(3-methylbutyl)-1,3-diazepan-2-imine (CID 70518958) is 1,3-bis(3-methylbutyl)-1,3-diazepan-2-imine.
What is the SMILES notation for 1,3-Bis(3-methylbutyl)-1,3-diazepan-2-imine?
The canonical SMILES for 1,3-Bis(3-methylbutyl)-1,3-diazepan-2-imine is CC(C)CCN1CCCCN(C1=N)CCC(C)C.
What is the InChIKey of 1,3-Bis(3-methylbutyl)-1,3-diazepan-2-imine?
The InChIKey is BJMDLOWZMVDLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3/c1-13(2)7-11-17-9-5-6-10-18(15(17)16)12-8-14(3)4/h13-14,16H,5-12H2,1-4H3.
What are the key properties of 1,3-Bis(3-methylbutyl)-1,3-diazepan-2-imine?
1,3-Bis(3-methylbutyl)-1,3-diazepan-2-imine has a molecular weight of 253.43 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-Bis(3-methylbutyl)-1,3-diazepan-2-imine is sourced from PubChem (CID 70518958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).