N'-[1-(1H-imidazol-2-yl)ethyl]-N'-(1H-imidazol-2-ylmethyl)butane-1,4-diamine

C13H22N6 — CID 23079176

IUPACN'-[1-(1H-imidazol-2-yl)ethyl]-N'-(1H-imidazol-2-ylmethyl)butane-1,4-diamine
SMILESCC(c1ncc[nH]1)N(CCCCN)Cc1ncc[nH]1
InChIInChI=1S/C13H22N6/c1-11(13-17-7-8-18-13)19(9-3-2-4-14)10-12-15-5-6-16-12/h5-8,11H,2-4,9-10,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyQMNPSETWCIOSQR-UHFFFAOYSA-N
MW262.36 g/mol
LogP1.43
Rot. Bonds8

About N'-[1-(1H-imidazol-2-yl)ethyl]-N'-(1H-imidazol-2-ylmethyl)butane-1,4-diamine

N'-[1-(1H-imidazol-2-yl)ethyl]-N'-(1H-imidazol-2-ylmethyl)butane-1,4-diamine (PubChem CID 23079176) has the molecular formula C13H22N6 and a molecular weight of 262.36 g/mol. Its IUPAC name is N'-[1-(1H-imidazol-2-yl)ethyl]-N'-(1H-imidazol-2-ylmethyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-[1-(1H-imidazol-2-yl)ethyl]-N'-(1H-imidazol-2-ylmethyl)butane-1,4-diamine
PubChem CID23079176
Molecular FormulaC13H22N6
Molecular Weight262.36 g/mol
Exact Mass262.19
IUPAC NameN'-[1-(1H-imidazol-2-yl)ethyl]-N'-(1H-imidazol-2-ylmethyl)butane-1,4-diamine
SMILESCC(c1ncc[nH]1)N(CCCCN)Cc1ncc[nH]1
InChIInChI=1S/C13H22N6/c1-11(13-17-7-8-18-13)19(9-3-2-4-14)10-12-15-5-6-16-12/h5-8,11H,2-4,9-10,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyQMNPSETWCIOSQR-UHFFFAOYSA-N
XLogP1.43
TPSA86.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(1H-imidazol-2-ylmethyl)propan-2-amine
CID 59825984
N-ethyl-N-(1H-imidazol-2-ylmethyl)propan-2-amine
CID 176673035
N-[[4-[(E)-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine
CID 23155511
N-[4-(dipropylamino)butyl]-5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]pyrazine-2-carboxamide
CID 66941926
4-[5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-methylindol-2-yl]-N,N-dipropylbutan-1-amine
CID 21084435
4-[6-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-propan-2-ylbenzimidazol-2-yl]-N,N-dipropylbutan-1-amine
CID 23155562
2-[4-[1-(1H-imidazol-2-yl)ethyl-[(3-methyl-2-pyridinyl)methyl]amino]butyl]isoindole-1,3-dione
CID 67272275
2-amino-N-(1H-imidazol-2-ylmethyl)-N-methylethanesulfonamide
CID 64511725
hydrazine;2-propan-2-yl-1H-imidazole
CID 158955026
N-ethyl-N-(1H-imidazol-2-ylmethyl)ethanamine
CID 14627457
2-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,3-dimethylbutanamide
CID 64510546
1-(1H-imidazol-2-yl)ethanamine;hydrochloride
CID 86811802

Frequently Asked Questions

What is the IUPAC name of N'-[1-(1H-imidazol-2-yl)ethyl]-N'-(1H-imidazol-2-ylmethyl)butane-1,4-diamine?
The IUPAC name of N'-[1-(1H-imidazol-2-yl)ethyl]-N'-(1H-imidazol-2-ylmethyl)butane-1,4-diamine (CID 23079176) is N'-[1-(1H-imidazol-2-yl)ethyl]-N'-(1H-imidazol-2-ylmethyl)butane-1,4-diamine.
What is the SMILES notation for N'-[1-(1H-imidazol-2-yl)ethyl]-N'-(1H-imidazol-2-ylmethyl)butane-1,4-diamine?
The canonical SMILES for N'-[1-(1H-imidazol-2-yl)ethyl]-N'-(1H-imidazol-2-ylmethyl)butane-1,4-diamine is CC(c1ncc[nH]1)N(CCCCN)Cc1ncc[nH]1.
What is the InChIKey of N'-[1-(1H-imidazol-2-yl)ethyl]-N'-(1H-imidazol-2-ylmethyl)butane-1,4-diamine?
The InChIKey is QMNPSETWCIOSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6/c1-11(13-17-7-8-18-13)19(9-3-2-4-14)10-12-15-5-6-16-12/h5-8,11H,2-4,9-10,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of N'-[1-(1H-imidazol-2-yl)ethyl]-N'-(1H-imidazol-2-ylmethyl)butane-1,4-diamine?
N'-[1-(1H-imidazol-2-yl)ethyl]-N'-(1H-imidazol-2-ylmethyl)butane-1,4-diamine has a molecular weight of 262.36 g/mol, XLogP of 1.43, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(1H-imidazol-2-yl)ethyl]-N'-(1H-imidazol-2-ylmethyl)butane-1,4-diamine is sourced from PubChem (CID 23079176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).