N-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]cyclopropanecarboxamide

C14H19BrN2O2 — CID 115596586

IUPACN-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]cyclopropanecarboxamide
SMILESO=C(NCCNCC(O)c1cccc(Br)c1)C1CC1
InChIInChI=1S/C14H19BrN2O2/c15-12-3-1-2-11(8-12)13(18)9-16-6-7-17-14(19)10-4-5-10/h1-3,8,10,13,16,18H,4-7,9H2,(H,17,19)
InChIKeyUPPBRRJVKZMIDT-UHFFFAOYSA-N
MW327.22 g/mol
LogP1.60
Rot. Bonds7

About N-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]cyclopropanecarboxamide

N-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]cyclopropanecarboxamide (PubChem CID 115596586) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is N-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]cyclopropanecarboxamide
PubChem CID115596586
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC NameN-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]cyclopropanecarboxamide
SMILESO=C(NCCNCC(O)c1cccc(Br)c1)C1CC1
InChIInChI=1S/C14H19BrN2O2/c15-12-3-1-2-11(8-12)13(18)9-16-6-7-17-14(19)10-4-5-10/h1-3,8,10,13,16,18H,4-7,9H2,(H,17,19)
InChIKeyUPPBRRJVKZMIDT-UHFFFAOYSA-N
XLogP1.60
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[1-(3-bromophenyl)ethylamino]ethyl]cyclopropanecarboxamide
CID 113246946
N-[2-[(2-hydroxy-2-thiophen-2-ylethyl)amino]ethyl]cyclopropanecarboxamide
CID 113227942
1-(3-bromophenyl)-2-(2-thiomorpholin-4-ylethylamino)ethanol
CID 106325635
4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butan-2-ol
CID 64911419
1-(3-bromophenyl)-2-(2-methylsulfonylethylamino)ethanol
CID 54935167
1-(3-bromophenyl)-2-[(4-ethylcyclohexyl)methylamino]ethanol
CID 63490472
2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-N-methylacetamide
CID 60901239
4-[2-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]phenol
CID 67873607
tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
CID 99867079
1-(3-bromophenyl)-2-[2-(2-hydroxyethoxy)ethylamino]ethanol
CID 60733991
1-(3-bromophenyl)-2-(3-butoxypropylamino)ethanol
CID 115578408
N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]cyclopropanecarboxamide
CID 115598225

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]cyclopropanecarboxamide (CID 115596586) is N-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]cyclopropanecarboxamide is O=C(NCCNCC(O)c1cccc(Br)c1)C1CC1.
What is the InChIKey of N-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]cyclopropanecarboxamide?
The InChIKey is UPPBRRJVKZMIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c15-12-3-1-2-11(8-12)13(18)9-16-6-7-17-14(19)10-4-5-10/h1-3,8,10,13,16,18H,4-7,9H2,(H,17,19).
What are the key properties of N-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]cyclopropanecarboxamide?
N-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 327.22 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 115596586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).