N-(3-methoxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-amine

C13H29N3O — CID 55088845

IUPACN-(3-methoxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-amine
SMILESCOCCCNCC(C)N1CCCN(C)CC1
InChIInChI=1S/C13H29N3O/c1-13(12-14-6-4-11-17-3)16-8-5-7-15(2)9-10-16/h13-14H,4-12H2,1-3H3
InChIKeyIBMWOCOPNMAPER-UHFFFAOYSA-N
MW243.39 g/mol
LogP0.64
Rot. Bonds7

About N-(3-methoxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-amine

N-(3-methoxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-amine (PubChem CID 55088845) has the molecular formula C13H29N3O and a molecular weight of 243.39 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-amine
PubChem CID55088845
Molecular FormulaC13H29N3O
Molecular Weight243.39 g/mol
Exact Mass243.23
IUPAC NameN-(3-methoxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-amine
SMILESCOCCCNCC(C)N1CCCN(C)CC1
InChIInChI=1S/C13H29N3O/c1-13(12-14-6-4-11-17-3)16-8-5-7-15(2)9-10-16/h13-14H,4-12H2,1-3H3
InChIKeyIBMWOCOPNMAPER-UHFFFAOYSA-N
XLogP0.64
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 50.64
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-methoxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-amine?
The IUPAC name of N-(3-methoxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-amine (CID 55088845) is N-(3-methoxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-amine.
What is the SMILES notation for N-(3-methoxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-amine?
The canonical SMILES for N-(3-methoxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-amine is COCCCNCC(C)N1CCCN(C)CC1.
What is the InChIKey of N-(3-methoxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-amine?
The InChIKey is IBMWOCOPNMAPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O/c1-13(12-14-6-4-11-17-3)16-8-5-7-15(2)9-10-16/h13-14H,4-12H2,1-3H3.
What are the key properties of N-(3-methoxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-amine?
N-(3-methoxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-amine has a molecular weight of 243.39 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-amine is sourced from PubChem (CID 55088845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).