(4-chlorophenyl)methyl carbamimidate

C8H9ClN2O — CID 73353366

IUPAC(4-chlorophenyl)methyl carbamimidate
SMILES[H]/N=C(\N)OCc1ccc(Cl)cc1
InChIInChI=1S/C8H9ClN2O/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5H2,(H3,10,11)
InChIKeyROJJXZGNTYKUBL-UHFFFAOYSA-N
MW184.63 g/mol
LogP1.75
Rot. Bonds2

About (4-chlorophenyl)methyl carbamimidate

(4-chlorophenyl)methyl carbamimidate (PubChem CID 73353366) has the molecular formula C8H9ClN2O and a molecular weight of 184.63 g/mol. Its IUPAC name is (4-chlorophenyl)methyl carbamimidate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl carbamimidate
PubChem CID73353366
Molecular FormulaC8H9ClN2O
Molecular Weight184.63 g/mol
Exact Mass184.04
IUPAC Name(4-chlorophenyl)methyl carbamimidate
SMILES[H]/N=C(\N)OCc1ccc(Cl)cc1
InChIInChI=1S/C8H9ClN2O/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5H2,(H3,10,11)
InChIKeyROJJXZGNTYKUBL-UHFFFAOYSA-N
XLogP1.75
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.63
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 19752
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2-[(4-Chlorophenyl)methoxy]ethan-1-amine
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Guanidine, ((p-chlorobenzyl)oxy)-, nitrate
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1-Chloro-4-(fluoromethoxymethyl)benzene
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Ethyl 4-chlorobenzimidate
CID 10655070
1-(Butoxymethyl)-4-chlorobenzene
CID 11298562
1-Chloro-4-(methoxymethyl)benzene
CID 11983955
4-Chlorobenzyl alcohol, n-pentyl ether
CID 23188715
1-Chloro-4-[(chloromethoxy)methyl]benzene
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4-Chlorobenzyl carbamate
CID 13433129

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl carbamimidate?
The IUPAC name of (4-chlorophenyl)methyl carbamimidate (CID 73353366) is (4-chlorophenyl)methyl carbamimidate.
What is the SMILES notation for (4-chlorophenyl)methyl carbamimidate?
The canonical SMILES for (4-chlorophenyl)methyl carbamimidate is [H]/N=C(\N)OCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl carbamimidate?
The InChIKey is ROJJXZGNTYKUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5H2,(H3,10,11).
What are the key properties of (4-chlorophenyl)methyl carbamimidate?
(4-chlorophenyl)methyl carbamimidate has a molecular weight of 184.63 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl carbamimidate is sourced from PubChem (CID 73353366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).