ethyl 2-[[4-(aminomethyl)phenyl]carbamoyl]-4-methylpentanoate;hydrochloride

C16H25ClN2O3 — CID 174057394

IUPACethyl 2-[[4-(aminomethyl)phenyl]carbamoyl]-4-methylpentanoate;hydrochloride
SMILESCCOC(=O)C(CC(C)C)C(=O)Nc1ccc(CN)cc1.Cl
InChIInChI=1S/C16H24N2O3.ClH/c1-4-21-16(20)14(9-11(2)3)15(19)18-13-7-5-12(10-17)6-8-13;/h5-8,11,14H,4,9-10,17H2,1-3H3,(H,18,19);1H
InChIKeyBNVOHQPLMZEPFS-UHFFFAOYSA-N
MW328.84 g/mol
LogP2.73
Rot. Bonds7

About ethyl 2-[[4-(aminomethyl)phenyl]carbamoyl]-4-methylpentanoate;hydrochloride

ethyl 2-[[4-(aminomethyl)phenyl]carbamoyl]-4-methylpentanoate;hydrochloride (PubChem CID 174057394) has the molecular formula C16H25ClN2O3 and a molecular weight of 328.84 g/mol. Its IUPAC name is ethyl 2-[[4-(aminomethyl)phenyl]carbamoyl]-4-methylpentanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[[4-(aminomethyl)phenyl]carbamoyl]-4-methylpentanoate;hydrochloride
PubChem CID174057394
Molecular FormulaC16H25ClN2O3
Molecular Weight328.84 g/mol
Exact Mass328.16
IUPAC Nameethyl 2-[[4-(aminomethyl)phenyl]carbamoyl]-4-methylpentanoate;hydrochloride
SMILESCCOC(=O)C(CC(C)C)C(=O)Nc1ccc(CN)cc1.Cl
InChIInChI=1S/C16H24N2O3.ClH/c1-4-21-16(20)14(9-11(2)3)15(19)18-13-7-5-12(10-17)6-8-13;/h5-8,11,14H,4,9-10,17H2,1-3H3,(H,18,19);1H
InChIKeyBNVOHQPLMZEPFS-UHFFFAOYSA-N
XLogP2.73
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[4-(aminomethyl)phenyl]-2-(4-methylpentan-2-yloxy)propanamide
CID 60725469
ethyl 2-[[4-[[amino-[(Z)-2-amino-3-(4-methylanilino)prop-1-enyl]amino]methyl]phenyl]carbamoyl]-4-methylpentanoate
CID 169172188
ethyl 2-[[4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]phenyl]carbamoyl]-4-methylpentanoate
CID 169172063
ethyl 4-methyl-2-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]pentanoate
CID 169172040
N-[4-(aminomethyl)phenyl]-2-(1-ethoxypropan-2-yloxy)propanamide
CID 103487081
N-[4-(aminomethyl)phenyl]-2-(2,2-difluoroethoxy)propanamide
CID 82003922
ethyl (2S)-2-[[4-(aminomethyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 54513375
N-[4-(aminomethyl)phenyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 16789668
N-[4-(aminomethyl)phenyl]-2-cyanopropanamide
CID 82506537
N-[4-(aminomethyl)phenyl]-2-(3-methylbutylsulfinyl)propanamide
CID 107767477
ethyl 3-(4-acetylanilino)-2-benzyl-3-oxopropanoate
CID 2899809
N-[4-(aminomethyl)phenyl]-2-(3-methylbutylsulfonyl)propanamide
CID 107767414

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(aminomethyl)phenyl]carbamoyl]-4-methylpentanoate;hydrochloride?
The IUPAC name of ethyl 2-[[4-(aminomethyl)phenyl]carbamoyl]-4-methylpentanoate;hydrochloride (CID 174057394) is ethyl 2-[[4-(aminomethyl)phenyl]carbamoyl]-4-methylpentanoate;hydrochloride.
What is the SMILES notation for ethyl 2-[[4-(aminomethyl)phenyl]carbamoyl]-4-methylpentanoate;hydrochloride?
The canonical SMILES for ethyl 2-[[4-(aminomethyl)phenyl]carbamoyl]-4-methylpentanoate;hydrochloride is CCOC(=O)C(CC(C)C)C(=O)Nc1ccc(CN)cc1.Cl.
What is the InChIKey of ethyl 2-[[4-(aminomethyl)phenyl]carbamoyl]-4-methylpentanoate;hydrochloride?
The InChIKey is BNVOHQPLMZEPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3.ClH/c1-4-21-16(20)14(9-11(2)3)15(19)18-13-7-5-12(10-17)6-8-13;/h5-8,11,14H,4,9-10,17H2,1-3H3,(H,18,19);1H.
What are the key properties of ethyl 2-[[4-(aminomethyl)phenyl]carbamoyl]-4-methylpentanoate;hydrochloride?
ethyl 2-[[4-(aminomethyl)phenyl]carbamoyl]-4-methylpentanoate;hydrochloride has a molecular weight of 328.84 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(aminomethyl)phenyl]carbamoyl]-4-methylpentanoate;hydrochloride is sourced from PubChem (CID 174057394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).