4-[4-(2-propan-2-yloxyethyl)-1,4-diazepan-1-yl]butan-1-amine

C14H31N3O — CID 54958260

IUPAC4-[4-(2-propan-2-yloxyethyl)-1,4-diazepan-1-yl]butan-1-amine
SMILESCC(C)OCCN1CCCN(CCCCN)CC1
InChIInChI=1S/C14H31N3O/c1-14(2)18-13-12-17-9-5-8-16(10-11-17)7-4-3-6-15/h14H,3-13,15H2,1-2H3
InChIKeyONZXEEWDWATAEV-UHFFFAOYSA-N
MW257.42 g/mol
LogP1.16
Rot. Bonds8

About 4-[4-(2-propan-2-yloxyethyl)-1,4-diazepan-1-yl]butan-1-amine

4-[4-(2-propan-2-yloxyethyl)-1,4-diazepan-1-yl]butan-1-amine (PubChem CID 54958260) has the molecular formula C14H31N3O and a molecular weight of 257.42 g/mol. Its IUPAC name is 4-[4-(2-propan-2-yloxyethyl)-1,4-diazepan-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4-(2-propan-2-yloxyethyl)-1,4-diazepan-1-yl]butan-1-amine
PubChem CID54958260
Molecular FormulaC14H31N3O
Molecular Weight257.42 g/mol
Exact Mass257.25
IUPAC Name4-[4-(2-propan-2-yloxyethyl)-1,4-diazepan-1-yl]butan-1-amine
SMILESCC(C)OCCN1CCCN(CCCCN)CC1
InChIInChI=1S/C14H31N3O/c1-14(2)18-13-12-17-9-5-8-16(10-11-17)7-4-3-6-15/h14H,3-13,15H2,1-2H3
InChIKeyONZXEEWDWATAEV-UHFFFAOYSA-N
XLogP1.16
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 51.16
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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Related Compounds

4-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butan-1-amine
CID 54958213
1-(4-propan-2-yloxybutyl)pyrrolidine
CID 20742855
4-[4-(2-butoxyethyl)-1,4-diazepan-1-yl]butan-1-amine
CID 61483102
6-(azetidin-1-yl)hexan-1-amine
CID 18952651
4-(4-pentyl-1,4-diazepan-1-yl)butan-1-amine
CID 43252830
3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]propan-1-amine
CID 43457106
5-[4-(3-ethoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine
CID 65176193
4-(4-nonyl-1,4-diazepan-1-yl)butan-1-amine
CID 43252867
3-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-amine
CID 79594001
4-[4-(4-methylpentyl)piperazin-1-yl]butan-1-amine
CID 83155485
2-methylpropane;3-piperidin-1-ylpropan-1-amine
CID 161163740
2-amino-1-[4-(3-propan-2-yloxypropyl)piperazin-1-yl]ethanone
CID 94265647

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-propan-2-yloxyethyl)-1,4-diazepan-1-yl]butan-1-amine?
The IUPAC name of 4-[4-(2-propan-2-yloxyethyl)-1,4-diazepan-1-yl]butan-1-amine (CID 54958260) is 4-[4-(2-propan-2-yloxyethyl)-1,4-diazepan-1-yl]butan-1-amine.
What is the SMILES notation for 4-[4-(2-propan-2-yloxyethyl)-1,4-diazepan-1-yl]butan-1-amine?
The canonical SMILES for 4-[4-(2-propan-2-yloxyethyl)-1,4-diazepan-1-yl]butan-1-amine is CC(C)OCCN1CCCN(CCCCN)CC1.
What is the InChIKey of 4-[4-(2-propan-2-yloxyethyl)-1,4-diazepan-1-yl]butan-1-amine?
The InChIKey is ONZXEEWDWATAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O/c1-14(2)18-13-12-17-9-5-8-16(10-11-17)7-4-3-6-15/h14H,3-13,15H2,1-2H3.
What are the key properties of 4-[4-(2-propan-2-yloxyethyl)-1,4-diazepan-1-yl]butan-1-amine?
4-[4-(2-propan-2-yloxyethyl)-1,4-diazepan-1-yl]butan-1-amine has a molecular weight of 257.42 g/mol, XLogP of 1.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-propan-2-yloxyethyl)-1,4-diazepan-1-yl]butan-1-amine is sourced from PubChem (CID 54958260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).