[1-(aminomethyl)cyclopropyl]-(5-chloro-2-methoxy-3-methylphenyl)methanone

C13H16ClNO2 — CID 116921253

IUPAC[1-(aminomethyl)cyclopropyl]-(5-chloro-2-methoxy-3-methylphenyl)methanone
SMILESCOc1c(C)cc(Cl)cc1C(=O)C1(CN)CC1
InChIInChI=1S/C13H16ClNO2/c1-8-5-9(14)6-10(11(8)17-2)12(16)13(7-15)3-4-13/h5-6H,3-4,7,15H2,1-2H3
InChIKeyBDTHAUQAEKIMHU-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.58
Rot. Bonds4

About [1-(aminomethyl)cyclopropyl]-(5-chloro-2-methoxy-3-methylphenyl)methanone

[1-(aminomethyl)cyclopropyl]-(5-chloro-2-methoxy-3-methylphenyl)methanone (PubChem CID 116921253) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is [1-(aminomethyl)cyclopropyl]-(5-chloro-2-methoxy-3-methylphenyl)methanone.

Molecular Properties

Compound Name[1-(aminomethyl)cyclopropyl]-(5-chloro-2-methoxy-3-methylphenyl)methanone
PubChem CID116921253
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name[1-(aminomethyl)cyclopropyl]-(5-chloro-2-methoxy-3-methylphenyl)methanone
SMILESCOc1c(C)cc(Cl)cc1C(=O)C1(CN)CC1
InChIInChI=1S/C13H16ClNO2/c1-8-5-9(14)6-10(11(8)17-2)12(16)13(7-15)3-4-13/h5-6H,3-4,7,15H2,1-2H3
InChIKeyBDTHAUQAEKIMHU-UHFFFAOYSA-N
XLogP2.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(aminomethyl)cyclopropyl]-(2-methoxy-3,5-dimethylphenyl)methanone
CID 116921250
[1-(aminomethyl)cyclopropyl]-(5-chloro-2-methoxyphenyl)methanone
CID 116601328
3-amino-1-(5-chloro-2-methoxy-3-methylphenyl)-2-hydroxypropan-1-one
CID 116826612
[1-(aminomethyl)cyclopropyl]-(2-chloro-4-methoxyphenyl)methanone
CID 116921260
[1-(aminomethyl)cyclohexyl]-(2-methoxy-3,4-dimethylphenyl)methanone
CID 103434920
[1-(aminomethyl)cyclohexyl]-(4-methoxy-2,5-dimethylphenyl)methanone
CID 116600667
5-chloro-2-methoxy-3-methyl-N-propan-2-ylbenzamide
CID 110762952
[4-(aminomethyl)oxan-4-yl]-(4-methoxy-2,5-dimethylphenyl)methanone
CID 116603132
2-[1-(5-chloro-2-methoxy-3-methylphenyl)cyclopropyl]acetic acid
CID 117389898
1-(aminomethyl)-N-[(2-methoxy-3,5-dimethylphenyl)methyl]cyclopropane-1-carboxamide
CID 115182693
3-amino-N-(5-chloro-2-methoxy-3-methylphenyl)-N-methylpropanamide
CID 82499843
(5-chloro-2-methoxyphenyl)-[1-(methylaminomethyl)cyclopropyl]methanone
CID 116921342

Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)cyclopropyl]-(5-chloro-2-methoxy-3-methylphenyl)methanone?
The IUPAC name of [1-(aminomethyl)cyclopropyl]-(5-chloro-2-methoxy-3-methylphenyl)methanone (CID 116921253) is [1-(aminomethyl)cyclopropyl]-(5-chloro-2-methoxy-3-methylphenyl)methanone.
What is the SMILES notation for [1-(aminomethyl)cyclopropyl]-(5-chloro-2-methoxy-3-methylphenyl)methanone?
The canonical SMILES for [1-(aminomethyl)cyclopropyl]-(5-chloro-2-methoxy-3-methylphenyl)methanone is COc1c(C)cc(Cl)cc1C(=O)C1(CN)CC1.
What is the InChIKey of [1-(aminomethyl)cyclopropyl]-(5-chloro-2-methoxy-3-methylphenyl)methanone?
The InChIKey is BDTHAUQAEKIMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-8-5-9(14)6-10(11(8)17-2)12(16)13(7-15)3-4-13/h5-6H,3-4,7,15H2,1-2H3.
What are the key properties of [1-(aminomethyl)cyclopropyl]-(5-chloro-2-methoxy-3-methylphenyl)methanone?
[1-(aminomethyl)cyclopropyl]-(5-chloro-2-methoxy-3-methylphenyl)methanone has a molecular weight of 253.73 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)cyclopropyl]-(5-chloro-2-methoxy-3-methylphenyl)methanone is sourced from PubChem (CID 116921253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).