2-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]ethanamine

C13H25N5 — CID 55149857

IUPAC2-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]ethanamine
SMILESNCCN1CCCN(CCCn2ccnc2)CC1
InChIInChI=1S/C13H25N5/c14-3-9-17-7-1-5-16(11-12-17)6-2-8-18-10-4-15-13-18/h4,10,13H,1-3,5-9,11-12,14H2
InChIKeyGENHOBUUTLXQEM-UHFFFAOYSA-N
MW251.38 g/mol
LogP0.24
Rot. Bonds6

About 2-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]ethanamine

2-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]ethanamine (PubChem CID 55149857) has the molecular formula C13H25N5 and a molecular weight of 251.38 g/mol. Its IUPAC name is 2-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]ethanamine
PubChem CID55149857
Molecular FormulaC13H25N5
Molecular Weight251.38 g/mol
Exact Mass251.21
IUPAC Name2-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]ethanamine
SMILESNCCN1CCCN(CCCn2ccnc2)CC1
InChIInChI=1S/C13H25N5/c14-3-9-17-7-1-5-16(11-12-17)6-2-8-18-10-4-15-13-18/h4,10,13H,1-3,5-9,11-12,14H2
InChIKeyGENHOBUUTLXQEM-UHFFFAOYSA-N
XLogP0.24
TPSA50.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-imidazol-1-ylpropyl)-4-propylpiperazine
CID 174856512
1-(2-pyrrolidin-1-ylethyl)imidazole
CID 19964498
[1-(3-imidazol-1-ylpropyl)piperidin-3-yl]methanamine
CID 61493085
3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 19864194
2-[4-(3-imidazol-1-ylpropyl)piperazin-1-yl]pentan-1-amine
CID 63343574
2-[4-(3-imidazol-1-ylpropyl)piperazin-1-yl]butanethioamide
CID 63341838
(3S)-1-(3-imidazol-1-ylpropyl)pyrrolidin-3-ol
CID 79031633
[1-(3-imidazol-1-ylpropyl)piperidin-2-yl]methanamine
CID 61493086
1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442
3,3-diethyl-1-(3-imidazol-1-ylpropyl)-1,4-diazepane
CID 64870345
3-(2-imidazol-1-ylethoxy)propan-1-amine
CID 106938071
1-[1-(3-imidazol-1-ylpropyl)piperidin-4-yl]-N-methylethanamine
CID 63853072

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]ethanamine?
The IUPAC name of 2-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]ethanamine (CID 55149857) is 2-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]ethanamine.
What is the SMILES notation for 2-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]ethanamine?
The canonical SMILES for 2-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]ethanamine is NCCN1CCCN(CCCn2ccnc2)CC1.
What is the InChIKey of 2-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]ethanamine?
The InChIKey is GENHOBUUTLXQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5/c14-3-9-17-7-1-5-16(11-12-17)6-2-8-18-10-4-15-13-18/h4,10,13H,1-3,5-9,11-12,14H2.
What are the key properties of 2-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]ethanamine?
2-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]ethanamine has a molecular weight of 251.38 g/mol, XLogP of 0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]ethanamine is sourced from PubChem (CID 55149857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).