3,3-di(imidazol-1-yl)-N-(3-octoxypropyl)propan-1-amine

C20H35N5O — CID 177057356

IUPAC3,3-di(imidazol-1-yl)-N-(3-octoxypropyl)propan-1-amine
SMILESCCCCCCCCOCCCNCCC(n1ccnc1)n1ccnc1
InChIInChI=1S/C20H35N5O/c1-2-3-4-5-6-7-16-26-17-8-10-21-11-9-20(24-14-12-22-18-24)25-15-13-23-19-25/h12-15,18-21H,2-11,16-17H2,1H3
InChIKeyWVXQCTXXPHNOJY-UHFFFAOYSA-N
MW361.53 g/mol
LogP3.87
Rot. Bonds16

About 3,3-di(imidazol-1-yl)-N-(3-octoxypropyl)propan-1-amine

3,3-di(imidazol-1-yl)-N-(3-octoxypropyl)propan-1-amine (PubChem CID 177057356) has the molecular formula C20H35N5O and a molecular weight of 361.53 g/mol. Its IUPAC name is 3,3-di(imidazol-1-yl)-N-(3-octoxypropyl)propan-1-amine.

Molecular Properties

Compound Name3,3-di(imidazol-1-yl)-N-(3-octoxypropyl)propan-1-amine
PubChem CID177057356
Molecular FormulaC20H35N5O
Molecular Weight361.53 g/mol
Exact Mass361.28
IUPAC Name3,3-di(imidazol-1-yl)-N-(3-octoxypropyl)propan-1-amine
SMILESCCCCCCCCOCCCNCCC(n1ccnc1)n1ccnc1
InChIInChI=1S/C20H35N5O/c1-2-3-4-5-6-7-16-26-17-8-10-21-11-9-20(24-14-12-22-18-24)25-15-13-23-19-25/h12-15,18-21H,2-11,16-17H2,1H3
InChIKeyWVXQCTXXPHNOJY-UHFFFAOYSA-N
XLogP3.87
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hexoxypropyl)-3,3-di(imidazol-1-yl)propan-1-amine
CID 177057343
1-[(2S)-1,5-dibutoxypentan-2-yl]imidazole
CID 101426270
3-hexoxy-N-propylpropan-1-amine
CID 62456253
1-docosan-5-ylimidazole
CID 135305816
3-pentoxy-N-propylpropan-1-amine
CID 62451352
1-[(2S)-1-butoxypropan-2-yl]imidazole
CID 101426266
1-octadecan-4-ylimidazole
CID 174516132
1-(dodecoxymethyl)imidazole
CID 102264585
dodecyl 2-imidazol-1-ylpropanoate
CID 10063901
5-pentoxy-N-propylpentan-1-amine
CID 62451179
formic acid;1-octan-2-ylimidazole
CID 175596795
2-octadecoxy-N-(2-octadecoxyethyl)ethanamine;hydrochloride
CID 175378194

Frequently Asked Questions

What is the IUPAC name of 3,3-di(imidazol-1-yl)-N-(3-octoxypropyl)propan-1-amine?
The IUPAC name of 3,3-di(imidazol-1-yl)-N-(3-octoxypropyl)propan-1-amine (CID 177057356) is 3,3-di(imidazol-1-yl)-N-(3-octoxypropyl)propan-1-amine.
What is the SMILES notation for 3,3-di(imidazol-1-yl)-N-(3-octoxypropyl)propan-1-amine?
The canonical SMILES for 3,3-di(imidazol-1-yl)-N-(3-octoxypropyl)propan-1-amine is CCCCCCCCOCCCNCCC(n1ccnc1)n1ccnc1.
What is the InChIKey of 3,3-di(imidazol-1-yl)-N-(3-octoxypropyl)propan-1-amine?
The InChIKey is WVXQCTXXPHNOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O/c1-2-3-4-5-6-7-16-26-17-8-10-21-11-9-20(24-14-12-22-18-24)25-15-13-23-19-25/h12-15,18-21H,2-11,16-17H2,1H3.
What are the key properties of 3,3-di(imidazol-1-yl)-N-(3-octoxypropyl)propan-1-amine?
3,3-di(imidazol-1-yl)-N-(3-octoxypropyl)propan-1-amine has a molecular weight of 361.53 g/mol, XLogP of 3.87, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-di(imidazol-1-yl)-N-(3-octoxypropyl)propan-1-amine is sourced from PubChem (CID 177057356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).