2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-carbamoylpropanamide

C14H20BrN3O3 — CID 43277601

IUPAC2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-carbamoylpropanamide
SMILESCC(C)NCc1cc(Br)ccc1OC(C)C(=O)NC(N)=O
InChIInChI=1S/C14H20BrN3O3/c1-8(2)17-7-10-6-11(15)4-5-12(10)21-9(3)13(19)18-14(16)20/h4-6,8-9,17H,7H2,1-3H3,(H3,16,18,19,20)
InChIKeyGUQJWZIVELMHOJ-UHFFFAOYSA-N
MW358.24 g/mol
LogP1.91
Rot. Bonds6

About 2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-carbamoylpropanamide

2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-carbamoylpropanamide (PubChem CID 43277601) has the molecular formula C14H20BrN3O3 and a molecular weight of 358.24 g/mol. Its IUPAC name is 2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-carbamoylpropanamide.

Molecular Properties

Compound Name2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-carbamoylpropanamide
PubChem CID43277601
Molecular FormulaC14H20BrN3O3
Molecular Weight358.24 g/mol
Exact Mass357.07
IUPAC Name2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-carbamoylpropanamide
SMILESCC(C)NCc1cc(Br)ccc1OC(C)C(=O)NC(N)=O
InChIInChI=1S/C14H20BrN3O3/c1-8(2)17-7-10-6-11(15)4-5-12(10)21-9(3)13(19)18-14(16)20/h4-6,8-9,17H,7H2,1-3H3,(H3,16,18,19,20)
InChIKeyGUQJWZIVELMHOJ-UHFFFAOYSA-N
XLogP1.91
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]propanamide
CID 43277599
2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropanamide
CID 43277603
(2S)-2-(4-bromo-2-chlorophenoxy)-N-carbamoylpropanamide
CID 2638136
2-[2-[(1R)-1-aminoethyl]-4-bromophenoxy]-N-carbamoylpropanamide
CID 78937100
2-[4-bromo-2-(ethylaminomethyl)phenoxy]-N-(methylcarbamoyl)propanamide
CID 43277501
2-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]propanamide
CID 63057512
2-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]propanamide
CID 43232569
2-[2-(2-aminopropyl)-4-bromophenoxy]-N-methylpropanamide
CID 54929525
2-(2-bromo-4-chlorophenoxy)-N-carbamoylpropanamide
CID 3901807
methyl 2-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]propanoate
CID 63055987
N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 2992441
3-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 61317730

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-carbamoylpropanamide?
The IUPAC name of 2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-carbamoylpropanamide (CID 43277601) is 2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-carbamoylpropanamide.
What is the SMILES notation for 2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-carbamoylpropanamide?
The canonical SMILES for 2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-carbamoylpropanamide is CC(C)NCc1cc(Br)ccc1OC(C)C(=O)NC(N)=O.
What is the InChIKey of 2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-carbamoylpropanamide?
The InChIKey is GUQJWZIVELMHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O3/c1-8(2)17-7-10-6-11(15)4-5-12(10)21-9(3)13(19)18-14(16)20/h4-6,8-9,17H,7H2,1-3H3,(H3,16,18,19,20).
What are the key properties of 2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-carbamoylpropanamide?
2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-carbamoylpropanamide has a molecular weight of 358.24 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-carbamoylpropanamide is sourced from PubChem (CID 43277601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).