methyl 9-(benzylamino)undec-10-enoate

C19H29NO2 — CID 134838950

IUPACmethyl 9-(benzylamino)undec-10-enoate
SMILESC=CC(CCCCCCCC(=O)OC)NCc1ccccc1
InChIInChI=1S/C19H29NO2/c1-3-18(20-16-17-12-8-7-9-13-17)14-10-5-4-6-11-15-19(21)22-2/h3,7-9,12-13,18,20H,1,4-6,10-11,14-16H2,2H3
InChIKeyQATQHJQQMYSPSU-UHFFFAOYSA-N
MW303.45 g/mol
LogP4.23
Rot. Bonds12

About methyl 9-(benzylamino)undec-10-enoate

methyl 9-(benzylamino)undec-10-enoate (PubChem CID 134838950) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is methyl 9-(benzylamino)undec-10-enoate.

Molecular Properties

Compound Namemethyl 9-(benzylamino)undec-10-enoate
PubChem CID134838950
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Namemethyl 9-(benzylamino)undec-10-enoate
SMILESC=CC(CCCCCCCC(=O)OC)NCc1ccccc1
InChIInChI=1S/C19H29NO2/c1-3-18(20-16-17-12-8-7-9-13-17)14-10-5-4-6-11-15-19(21)22-2/h3,7-9,12-13,18,20H,1,4-6,10-11,14-16H2,2H3
InChIKeyQATQHJQQMYSPSU-UHFFFAOYSA-N
XLogP4.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(benzylamino)hexanedioate
CID 46910884
methyl 10-amino-11-phenylundecanoate;hydrochloride
CID 141254127
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CID 11402494
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
methyl 8-oxo-8-(2-phenylethylamino)octanoate
CID 42600200
methyl 8-methoxy-8-phenyloctanoate
CID 170851952
methyl 8-phenylmethoxyoctanoate
CID 562206
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
methyl 4-(3-phenylmethoxypropoxy)hept-6-enoate
CID 19874730
methyl 7-amino-7-phenylheptanoate
CID 139616773
methyl 6-benzylundecanoate
CID 58960739
(2S)-N-benzyl-1-phenylmethoxybut-3-en-2-amine
CID 23583582

Frequently Asked Questions

What is the IUPAC name of methyl 9-(benzylamino)undec-10-enoate?
The IUPAC name of methyl 9-(benzylamino)undec-10-enoate (CID 134838950) is methyl 9-(benzylamino)undec-10-enoate.
What is the SMILES notation for methyl 9-(benzylamino)undec-10-enoate?
The canonical SMILES for methyl 9-(benzylamino)undec-10-enoate is C=CC(CCCCCCCC(=O)OC)NCc1ccccc1.
What is the InChIKey of methyl 9-(benzylamino)undec-10-enoate?
The InChIKey is QATQHJQQMYSPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2/c1-3-18(20-16-17-12-8-7-9-13-17)14-10-5-4-6-11-15-19(21)22-2/h3,7-9,12-13,18,20H,1,4-6,10-11,14-16H2,2H3.
What are the key properties of methyl 9-(benzylamino)undec-10-enoate?
methyl 9-(benzylamino)undec-10-enoate has a molecular weight of 303.45 g/mol, XLogP of 4.23, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(benzylamino)undec-10-enoate is sourced from PubChem (CID 134838950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).