N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]oxolan-3-yl]methyl]propan-1-amine

C15H31N3O — CID 62261750

IUPACN-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]oxolan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1(CN2CCCN(C)CC2)CCOC1
InChIInChI=1S/C15H31N3O/c1-3-6-16-12-15(5-11-19-14-15)13-18-8-4-7-17(2)9-10-18/h16H,3-14H2,1-2H3
InChIKeyCTOKRHACZHCHDA-UHFFFAOYSA-N
MW269.43 g/mol
LogP1.03
Rot. Bonds6

About N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]oxolan-3-yl]methyl]propan-1-amine

N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]oxolan-3-yl]methyl]propan-1-amine (PubChem CID 62261750) has the molecular formula C15H31N3O and a molecular weight of 269.43 g/mol. Its IUPAC name is N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]oxolan-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]oxolan-3-yl]methyl]propan-1-amine
PubChem CID62261750
Molecular FormulaC15H31N3O
Molecular Weight269.43 g/mol
Exact Mass269.25
IUPAC NameN-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]oxolan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1(CN2CCCN(C)CC2)CCOC1
InChIInChI=1S/C15H31N3O/c1-3-6-16-12-15(5-11-19-14-15)13-18-8-4-7-17(2)9-10-18/h16H,3-14H2,1-2H3
InChIKeyCTOKRHACZHCHDA-UHFFFAOYSA-N
XLogP1.03
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]oxolan-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]oxolan-3-yl]methyl]propan-1-amine (CID 62261750) is N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]oxolan-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]oxolan-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]oxolan-3-yl]methyl]propan-1-amine is CCCNCC1(CN2CCCN(C)CC2)CCOC1.
What is the InChIKey of N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]oxolan-3-yl]methyl]propan-1-amine?
The InChIKey is CTOKRHACZHCHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O/c1-3-6-16-12-15(5-11-19-14-15)13-18-8-4-7-17(2)9-10-18/h16H,3-14H2,1-2H3.
What are the key properties of N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]oxolan-3-yl]methyl]propan-1-amine?
N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]oxolan-3-yl]methyl]propan-1-amine has a molecular weight of 269.43 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]oxolan-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 62261750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).