1-(azidomethyl)-4-[(1-methoxycyclopropyl)methyl]benzene

C12H15N3O — CID 117109168

IUPAC1-(azidomethyl)-4-[(1-methoxycyclopropyl)methyl]benzene
SMILESCOC1(Cc2ccc(CN=[N+]=[N-])cc2)CC1
InChIInChI=1S/C12H15N3O/c1-16-12(6-7-12)8-10-2-4-11(5-3-10)9-14-15-13/h2-5H,6-9H2,1H3
InChIKeyBJVKCYQGLOZMDX-UHFFFAOYSA-N
MW217.27 g/mol
LogP3.22
Rot. Bonds5

About 1-(azidomethyl)-4-[(1-methoxycyclopropyl)methyl]benzene

1-(azidomethyl)-4-[(1-methoxycyclopropyl)methyl]benzene (PubChem CID 117109168) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-(azidomethyl)-4-[(1-methoxycyclopropyl)methyl]benzene.

Molecular Properties

Compound Name1-(azidomethyl)-4-[(1-methoxycyclopropyl)methyl]benzene
PubChem CID117109168
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name1-(azidomethyl)-4-[(1-methoxycyclopropyl)methyl]benzene
SMILESCOC1(Cc2ccc(CN=[N+]=[N-])cc2)CC1
InChIInChI=1S/C12H15N3O/c1-16-12(6-7-12)8-10-2-4-11(5-3-10)9-14-15-13/h2-5H,6-9H2,1H3
InChIKeyBJVKCYQGLOZMDX-UHFFFAOYSA-N
XLogP3.22
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-(azidomethyl)-4-(chloromethyl)benzene
CID 102388598
1-(azidomethyl)-4-fluorobenzene
CID 11205864
1-(azidomethyl)-4-propan-2-yloxybenzene
CID 151785938
(NZ)-N-[1-[4-(azidomethyl)phenyl]ethylidene]hydroxylamine
CID 59667984
3-[4-[(1-methoxycyclopropyl)methyl]phenyl]propan-1-ol
CID 117117603
2-[4-[(1-methoxycyclopropyl)methyl]phenyl]propan-1-ol
CID 117113530
1-(azidomethyl)-4-(2-azidopropan-2-yl)benzene
CID 132524710
1-[[4-[(1-methoxycyclopropyl)methyl]phenyl]methyl]piperazine
CID 117111635
4-[(4-methoxypiperidin-4-yl)methyl]phenol
CID 105477714
2-[4-(azidomethyl)phenyl]propanal
CID 123611032
1-(azidomethyl)-4-isothiocyanatobenzene
CID 151143822
[4-(azidomethyl)phenoxy]-chloro-oxophosphanium
CID 118019518

Frequently Asked Questions

What is the IUPAC name of 1-(azidomethyl)-4-[(1-methoxycyclopropyl)methyl]benzene?
The IUPAC name of 1-(azidomethyl)-4-[(1-methoxycyclopropyl)methyl]benzene (CID 117109168) is 1-(azidomethyl)-4-[(1-methoxycyclopropyl)methyl]benzene.
What is the SMILES notation for 1-(azidomethyl)-4-[(1-methoxycyclopropyl)methyl]benzene?
The canonical SMILES for 1-(azidomethyl)-4-[(1-methoxycyclopropyl)methyl]benzene is COC1(Cc2ccc(CN=[N+]=[N-])cc2)CC1.
What is the InChIKey of 1-(azidomethyl)-4-[(1-methoxycyclopropyl)methyl]benzene?
The InChIKey is BJVKCYQGLOZMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-16-12(6-7-12)8-10-2-4-11(5-3-10)9-14-15-13/h2-5H,6-9H2,1H3.
What are the key properties of 1-(azidomethyl)-4-[(1-methoxycyclopropyl)methyl]benzene?
1-(azidomethyl)-4-[(1-methoxycyclopropyl)methyl]benzene has a molecular weight of 217.27 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azidomethyl)-4-[(1-methoxycyclopropyl)methyl]benzene is sourced from PubChem (CID 117109168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).