propyl 3-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]hexanoate

C23H35NO3 — CID 175329401

IUPACpropyl 3-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]hexanoate
SMILESCCCOC(=O)CC(CCC)c1ccc(C2(C=O)CCC(CN)CC2)cc1
InChIInChI=1S/C23H35NO3/c1-3-5-20(15-22(26)27-14-4-2)19-6-8-21(9-7-19)23(17-25)12-10-18(16-24)11-13-23/h6-9,17-18,20H,3-5,10-16,24H2,1-2H3
InChIKeyHOJRCZKLAUZSRC-UHFFFAOYSA-N
MW373.54 g/mol
LogP4.50
Rot. Bonds10

About propyl 3-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]hexanoate

propyl 3-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]hexanoate (PubChem CID 175329401) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is propyl 3-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]hexanoate.

Molecular Properties

Compound Namepropyl 3-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]hexanoate
PubChem CID175329401
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC Namepropyl 3-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]hexanoate
SMILESCCCOC(=O)CC(CCC)c1ccc(C2(C=O)CCC(CN)CC2)cc1
InChIInChI=1S/C23H35NO3/c1-3-5-20(15-22(26)27-14-4-2)19-6-8-21(9-7-19)23(17-25)12-10-18(16-24)11-13-23/h6-9,17-18,20H,3-5,10-16,24H2,1-2H3
InChIKeyHOJRCZKLAUZSRC-UHFFFAOYSA-N
XLogP4.50
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 3-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]hexanoate?
The IUPAC name of propyl 3-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]hexanoate (CID 175329401) is propyl 3-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]hexanoate.
What is the SMILES notation for propyl 3-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]hexanoate?
The canonical SMILES for propyl 3-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]hexanoate is CCCOC(=O)CC(CCC)c1ccc(C2(C=O)CCC(CN)CC2)cc1.
What is the InChIKey of propyl 3-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]hexanoate?
The InChIKey is HOJRCZKLAUZSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO3/c1-3-5-20(15-22(26)27-14-4-2)19-6-8-21(9-7-19)23(17-25)12-10-18(16-24)11-13-23/h6-9,17-18,20H,3-5,10-16,24H2,1-2H3.
What are the key properties of propyl 3-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]hexanoate?
propyl 3-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]hexanoate has a molecular weight of 373.54 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]hexanoate is sourced from PubChem (CID 175329401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).