5-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]pentan-1-ol

C14H31N3O — CID 62227492

IUPAC5-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]pentan-1-ol
SMILESCC(CN)CN1CCCN(CCCCCO)CC1
InChIInChI=1S/C14H31N3O/c1-14(12-15)13-17-8-5-7-16(9-10-17)6-3-2-4-11-18/h14,18H,2-13,15H2,1H3
InChIKeyBWRGBKHSVIKHRG-UHFFFAOYSA-N
MW257.42 g/mol
LogP0.75
Rot. Bonds8

About 5-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]pentan-1-ol

5-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]pentan-1-ol (PubChem CID 62227492) has the molecular formula C14H31N3O and a molecular weight of 257.42 g/mol. Its IUPAC name is 5-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]pentan-1-ol.

Molecular Properties

Compound Name5-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]pentan-1-ol
PubChem CID62227492
Molecular FormulaC14H31N3O
Molecular Weight257.42 g/mol
Exact Mass257.25
IUPAC Name5-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]pentan-1-ol
SMILESCC(CN)CN1CCCN(CCCCCO)CC1
InChIInChI=1S/C14H31N3O/c1-14(12-15)13-17-8-5-7-16(9-10-17)6-3-2-4-11-18/h14,18H,2-13,15H2,1H3
InChIKeyBWRGBKHSVIKHRG-UHFFFAOYSA-N
XLogP0.75
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(3-amino-2-methylpropyl)piperazin-1-yl]pentan-1-ol
CID 62227302
2-methyl-3-(4-octylpiperazin-1-yl)propan-1-amine
CID 43252936
4-[4-(2-methylpropyl)piperazin-1-yl]butan-1-ol
CID 62777800
3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine
CID 43457112
6-(4-methyl-1,4-diazepan-1-yl)hexan-1-ol
CID 107704779
3-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-N-ethylpropanamide
CID 55061438
2-methyl-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine
CID 61491188
10-piperidin-1-yldecan-1-ol
CID 22218518
6-(azacyclotridec-1-yl)hexan-1-ol
CID 101161993
2-methyl-3-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]propan-1-amine
CID 113326267
5-[4-(3-methylbutyl)piperazin-1-yl]pentan-1-ol
CID 110923815
2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol
CID 43253174

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]pentan-1-ol?
The IUPAC name of 5-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]pentan-1-ol (CID 62227492) is 5-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]pentan-1-ol.
What is the SMILES notation for 5-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]pentan-1-ol?
The canonical SMILES for 5-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]pentan-1-ol is CC(CN)CN1CCCN(CCCCCO)CC1.
What is the InChIKey of 5-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]pentan-1-ol?
The InChIKey is BWRGBKHSVIKHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O/c1-14(12-15)13-17-8-5-7-16(9-10-17)6-3-2-4-11-18/h14,18H,2-13,15H2,1H3.
What are the key properties of 5-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]pentan-1-ol?
5-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]pentan-1-ol has a molecular weight of 257.42 g/mol, XLogP of 0.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]pentan-1-ol is sourced from PubChem (CID 62227492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).