N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-ethyltetrazol-5-amine

C14H18BrN5O2 — CID 4726994

IUPACN-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-ethyltetrazol-5-amine
SMILESC=CCOc1c(Br)cc(CNc2nnnn2CC)cc1OC
InChIInChI=1S/C14H18BrN5O2/c1-4-6-22-13-11(15)7-10(8-12(13)21-3)9-16-14-17-18-19-20(14)5-2/h4,7-8H,1,5-6,9H2,2-3H3,(H,16,17,19)
InChIKeyVKBNTIQHELLSFT-UHFFFAOYSA-N
MW368.24 g/mol
LogP2.64
Rot. Bonds8

About N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-ethyltetrazol-5-amine

N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-ethyltetrazol-5-amine (PubChem CID 4726994) has the molecular formula C14H18BrN5O2 and a molecular weight of 368.24 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-ethyltetrazol-5-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-ethyltetrazol-5-amine
PubChem CID4726994
Molecular FormulaC14H18BrN5O2
Molecular Weight368.24 g/mol
Exact Mass367.06
IUPAC NameN-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-ethyltetrazol-5-amine
SMILESC=CCOc1c(Br)cc(CNc2nnnn2CC)cc1OC
InChIInChI=1S/C14H18BrN5O2/c1-4-6-22-13-11(15)7-10(8-12(13)21-3)9-16-14-17-18-19-20(14)5-2/h4,7-8H,1,5-6,9H2,2-3H3,(H,16,17,19)
InChIKeyVKBNTIQHELLSFT-UHFFFAOYSA-N
XLogP2.64
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-butyltetrazol-5-amine
CID 4725663
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyltetrazol-5-amine
CID 66543215
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine
CID 4726531
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyltetrazol-5-amine
CID 4727564
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine
CID 17057773
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-prop-2-enyltetrazol-5-amine
CID 4726668
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 4724199
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine;hydrochloride
CID 17291143
N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-ethyltetrazol-5-amine
CID 66544536
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210603
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]adamantan-1-amine
CID 4715795
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-chloro-2-methylaniline
CID 126128582

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-ethyltetrazol-5-amine?
The IUPAC name of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-ethyltetrazol-5-amine (CID 4726994) is N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-ethyltetrazol-5-amine.
What is the SMILES notation for N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-ethyltetrazol-5-amine?
The canonical SMILES for N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-ethyltetrazol-5-amine is C=CCOc1c(Br)cc(CNc2nnnn2CC)cc1OC.
What is the InChIKey of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-ethyltetrazol-5-amine?
The InChIKey is VKBNTIQHELLSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5O2/c1-4-6-22-13-11(15)7-10(8-12(13)21-3)9-16-14-17-18-19-20(14)5-2/h4,7-8H,1,5-6,9H2,2-3H3,(H,16,17,19).
What are the key properties of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-ethyltetrazol-5-amine?
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-ethyltetrazol-5-amine has a molecular weight of 368.24 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-ethyltetrazol-5-amine is sourced from PubChem (CID 4726994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).