(3-aminophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate;hydrochloride

C19H31ClN2O2 — CID 70345190

IUPAC(3-aminophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate;hydrochloride
SMILESCC(C)N(CCC1(C(=O)Oc2cccc(N)c2)CCC1)C(C)C.Cl
InChIInChI=1S/C19H30N2O2.ClH/c1-14(2)21(15(3)4)12-11-19(9-6-10-19)18(22)23-17-8-5-7-16(20)13-17;/h5,7-8,13-15H,6,9-12,20H2,1-4H3;1H
InChIKeyACOFMJDAWLWDHM-UHFFFAOYSA-N
MW354.92 g/mol
LogP4.28
Rot. Bonds7

About (3-aminophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate;hydrochloride

(3-aminophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate;hydrochloride (PubChem CID 70345190) has the molecular formula C19H31ClN2O2 and a molecular weight of 354.92 g/mol. Its IUPAC name is (3-aminophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name(3-aminophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate;hydrochloride
PubChem CID70345190
Molecular FormulaC19H31ClN2O2
Molecular Weight354.92 g/mol
Exact Mass354.21
IUPAC Name(3-aminophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate;hydrochloride
SMILESCC(C)N(CCC1(C(=O)Oc2cccc(N)c2)CCC1)C(C)C.Cl
InChIInChI=1S/C19H30N2O2.ClH/c1-14(2)21(15(3)4)12-11-19(9-6-10-19)18(22)23-17-8-5-7-16(20)13-17;/h5,7-8,13-15H,6,9-12,20H2,1-4H3;1H
InChIKeyACOFMJDAWLWDHM-UHFFFAOYSA-N
XLogP4.28
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.92
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate
CID 70344666
2-(3-aminophenoxy)-N-[2-[di(propan-2-yl)amino]ethyl]acetamide
CID 61090094
(3-formylphenyl) 1-ethylcyclobutane-1-carboxylate
CID 87316122
2-(3-aminophenoxy)propanamide
CID 43115971
2-(3-aminophenoxy)propan-1-ol
CID 130503390
2-(3-aminophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]acetamide
CID 62498674
3-(3-aminophenoxy)-N-(2-hydroxyethyl)-N-propan-2-ylpropanamide
CID 61094495
(3-aminophenyl) cyclopropanecarboxylate
CID 175156666
3-[3-[methyl(propan-2-yl)amino]propoxy]aniline
CID 43365525
[3-(2-methylpropyl)phenyl] 1-methylcyclopropane-1-carboxylate
CID 90871725
bis(3-aminophenyl) benzene-1,2-dicarboxylate
CID 140718881
2-[[2-(3-aminophenoxy)acetyl]-propan-2-ylamino]acetamide
CID 61093485

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate;hydrochloride?
The IUPAC name of (3-aminophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate;hydrochloride (CID 70345190) is (3-aminophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate;hydrochloride.
What is the SMILES notation for (3-aminophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate;hydrochloride?
The canonical SMILES for (3-aminophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate;hydrochloride is CC(C)N(CCC1(C(=O)Oc2cccc(N)c2)CCC1)C(C)C.Cl.
What is the InChIKey of (3-aminophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate;hydrochloride?
The InChIKey is ACOFMJDAWLWDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2.ClH/c1-14(2)21(15(3)4)12-11-19(9-6-10-19)18(22)23-17-8-5-7-16(20)13-17;/h5,7-8,13-15H,6,9-12,20H2,1-4H3;1H.
What are the key properties of (3-aminophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate;hydrochloride?
(3-aminophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate;hydrochloride has a molecular weight of 354.92 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate;hydrochloride is sourced from PubChem (CID 70345190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).