3-aminopropyl (E)-3-(4-methoxyphenyl)prop-2-enoate;hydrochloride

C13H18ClNO3 — CID 175106666

IUPAC3-aminopropyl (E)-3-(4-methoxyphenyl)prop-2-enoate;hydrochloride
SMILESCOc1ccc(/C=C/C(=O)OCCCN)cc1.Cl
InChIInChI=1S/C13H17NO3.ClH/c1-16-12-6-3-11(4-7-12)5-8-13(15)17-10-2-9-14;/h3-8H,2,9-10,14H2,1H3;1H/b8-5+;
InChIKeyFNXULBHPQDMFHB-HAAWTFQLSA-N
MW271.74 g/mol
LogP2.02
Rot. Bonds6

About 3-aminopropyl (E)-3-(4-methoxyphenyl)prop-2-enoate;hydrochloride

3-aminopropyl (E)-3-(4-methoxyphenyl)prop-2-enoate;hydrochloride (PubChem CID 175106666) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 3-aminopropyl (E)-3-(4-methoxyphenyl)prop-2-enoate;hydrochloride.

Molecular Properties

Compound Name3-aminopropyl (E)-3-(4-methoxyphenyl)prop-2-enoate;hydrochloride
PubChem CID175106666
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name3-aminopropyl (E)-3-(4-methoxyphenyl)prop-2-enoate;hydrochloride
SMILESCOc1ccc(/C=C/C(=O)OCCCN)cc1.Cl
InChIInChI=1S/C13H17NO3.ClH/c1-16-12-6-3-11(4-7-12)5-8-13(15)17-10-2-9-14;/h3-8H,2,9-10,14H2,1H3;1H/b8-5+;
InChIKeyFNXULBHPQDMFHB-HAAWTFQLSA-N
XLogP2.02
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecyl 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecanoate
CID 162851659
undec-10-enyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 100917126
6-methylheptyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 22341896
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471
2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6450437
2-(2-aminoethoxy)ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate;hydrochloride
CID 175804614
6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyhexyl 2-methylprop-2-enoate
CID 59608803
butyl (E)-3-(4-methoxyphenyl)prop-2-enoate;butyl prop-2-enoate;1-chloro-4-methoxybenzene;methane
CID 159862515
4-[3-(4-methoxyphenyl)prop-2-enoyloxy]but-2-ynyl 3-(4-methoxyphenyl)prop-2-enoate
CID 5113782
pentyl (E)-3-(4-methoxyphenyl)prop-2-enoate;tetrapentacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153-heptaheptacontayne
CID 163634936

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl (E)-3-(4-methoxyphenyl)prop-2-enoate;hydrochloride?
The IUPAC name of 3-aminopropyl (E)-3-(4-methoxyphenyl)prop-2-enoate;hydrochloride (CID 175106666) is 3-aminopropyl (E)-3-(4-methoxyphenyl)prop-2-enoate;hydrochloride.
What is the SMILES notation for 3-aminopropyl (E)-3-(4-methoxyphenyl)prop-2-enoate;hydrochloride?
The canonical SMILES for 3-aminopropyl (E)-3-(4-methoxyphenyl)prop-2-enoate;hydrochloride is COc1ccc(/C=C/C(=O)OCCCN)cc1.Cl.
What is the InChIKey of 3-aminopropyl (E)-3-(4-methoxyphenyl)prop-2-enoate;hydrochloride?
The InChIKey is FNXULBHPQDMFHB-HAAWTFQLSA-N. The full InChI is InChI=1S/C13H17NO3.ClH/c1-16-12-6-3-11(4-7-12)5-8-13(15)17-10-2-9-14;/h3-8H,2,9-10,14H2,1H3;1H/b8-5+;.
What are the key properties of 3-aminopropyl (E)-3-(4-methoxyphenyl)prop-2-enoate;hydrochloride?
3-aminopropyl (E)-3-(4-methoxyphenyl)prop-2-enoate;hydrochloride has a molecular weight of 271.74 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl (E)-3-(4-methoxyphenyl)prop-2-enoate;hydrochloride is sourced from PubChem (CID 175106666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).