(3-imidazol-1-ylpropylamino)methyl formate

C8H13N3O2 — CID 142974102

IUPAC(3-imidazol-1-ylpropylamino)methyl formate
SMILESO=COCNCCCn1ccnc1
InChIInChI=1S/C8H13N3O2/c12-8-13-7-10-2-1-4-11-5-3-9-6-11/h3,5-6,8,10H,1-2,4,7H2
InChIKeyLZGWWRQVVFTMMP-UHFFFAOYSA-N
MW183.21 g/mol
LogP-0.01
Rot. Bonds7

About (3-imidazol-1-ylpropylamino)methyl formate

(3-imidazol-1-ylpropylamino)methyl formate (PubChem CID 142974102) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is (3-imidazol-1-ylpropylamino)methyl formate.

Molecular Properties

Compound Name(3-imidazol-1-ylpropylamino)methyl formate
PubChem CID142974102
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name(3-imidazol-1-ylpropylamino)methyl formate
SMILESO=COCNCCCn1ccnc1
InChIInChI=1S/C8H13N3O2/c12-8-13-7-10-2-1-4-11-5-3-9-6-11/h3,5-6,8,10H,1-2,4,7H2
InChIKeyLZGWWRQVVFTMMP-UHFFFAOYSA-N
XLogP-0.01
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N'-(3-imidazol-1-ylpropyl)-N-propylethane-1,2-diamine
CID 53216159
methyl (2S)-3-(3-imidazol-1-ylpropylamino)-2-methylpropanoate
CID 94133695
N-(2,2-difluoroethyl)-3-imidazol-1-ylpropan-1-amine
CID 115406678
N-ethenyl-3-imidazol-1-ylpropan-1-amine
CID 143541256
3-imidazol-1-yl-N-(2-methylsulfanylethyl)propan-1-amine
CID 60685316
N-(3-imidazol-1-ylpropyl)-2-methoxypropan-1-amine
CID 102698134
3-imidazol-1-yl-N-(pyridin-4-ylmethyl)propan-1-amine
CID 15943325
3-(3-imidazol-1-ylpropylamino)-2-methylpropane-1,2-diol
CID 66186936
3-imidazol-1-ylpropylurea
CID 22179621
N-(3-imidazol-1-ylpropyl)ethanesulfonamide
CID 19685069
1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442
3-cyclopentyl-N-(3-imidazol-1-ylpropyl)propan-1-amine
CID 114136924

Frequently Asked Questions

What is the IUPAC name of (3-imidazol-1-ylpropylamino)methyl formate?
The IUPAC name of (3-imidazol-1-ylpropylamino)methyl formate (CID 142974102) is (3-imidazol-1-ylpropylamino)methyl formate.
What is the SMILES notation for (3-imidazol-1-ylpropylamino)methyl formate?
The canonical SMILES for (3-imidazol-1-ylpropylamino)methyl formate is O=COCNCCCn1ccnc1.
What is the InChIKey of (3-imidazol-1-ylpropylamino)methyl formate?
The InChIKey is LZGWWRQVVFTMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c12-8-13-7-10-2-1-4-11-5-3-9-6-11/h3,5-6,8,10H,1-2,4,7H2.
What are the key properties of (3-imidazol-1-ylpropylamino)methyl formate?
(3-imidazol-1-ylpropylamino)methyl formate has a molecular weight of 183.21 g/mol, XLogP of -0.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-imidazol-1-ylpropylamino)methyl formate is sourced from PubChem (CID 142974102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).