2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propyl formate

C18H25NO3 — CID 139529098

IUPAC2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propyl formate
SMILESCC(COC=O)c1ccc(C(=O)C2CCC(CN)CC2)cc1
InChIInChI=1S/C18H25NO3/c1-13(11-22-12-20)15-6-8-17(9-7-15)18(21)16-4-2-14(10-19)3-5-16/h6-9,12-14,16H,2-5,10-11,19H2,1H3
InChIKeySQXSHKNEYUIUJY-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.91
Rot. Bonds7

About 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propyl formate

2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propyl formate (PubChem CID 139529098) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propyl formate.

Molecular Properties

Compound Name2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propyl formate
PubChem CID139529098
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propyl formate
SMILESCC(COC=O)c1ccc(C(=O)C2CCC(CN)CC2)cc1
InChIInChI=1S/C18H25NO3/c1-13(11-22-12-20)15-6-8-17(9-7-15)18(21)16-4-2-14(10-19)3-5-16/h6-9,12-14,16H,2-5,10-11,19H2,1H3
InChIKeySQXSHKNEYUIUJY-UHFFFAOYSA-N
XLogP2.91
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]hexyl acetate
CID 172830049
propyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-methylhexanoate
CID 163215094
propyl 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]hexanoate
CID 163215089
[(2S)-2-amino-3-[4-(aminomethyl)cyclohexyl]-3-oxopropyl] formate
CID 57179651
ethyl 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetate
CID 54151231
2-(4-methylphenyl)propyl formate
CID 54000579
methyl (2R)-2-[4-(cyclopropanecarbonyl)phenyl]propanoate
CID 125466574
(4-propan-2-ylphenyl)-(4-propylcyclohexyl)methanone
CID 65424840
[4-(aminomethyl)cyclohexyl]-(6-methyl-3-pyridinyl)methanone
CID 116592296
[4-(aminomethyl)cyclohexyl]-[3-(2-methylpropyl)phenyl]methanone
CID 116592552
5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethyl-4-methylpentanoic acid
CID 172793275
5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethylpentanoic acid
CID 175091315

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propyl formate?
The IUPAC name of 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propyl formate (CID 139529098) is 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propyl formate.
What is the SMILES notation for 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propyl formate?
The canonical SMILES for 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propyl formate is CC(COC=O)c1ccc(C(=O)C2CCC(CN)CC2)cc1.
What is the InChIKey of 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propyl formate?
The InChIKey is SQXSHKNEYUIUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-13(11-22-12-20)15-6-8-17(9-7-15)18(21)16-4-2-14(10-19)3-5-16/h6-9,12-14,16H,2-5,10-11,19H2,1H3.
What are the key properties of 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propyl formate?
2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propyl formate has a molecular weight of 303.40 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propyl formate is sourced from PubChem (CID 139529098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).