3-[4-[[2-(aminomethyl)-3-methylbutyl]amino]phenoxy]propanamide

C15H25N3O2 — CID 107441432

IUPAC3-[4-[[2-(aminomethyl)-3-methylbutyl]amino]phenoxy]propanamide
SMILESCC(C)C(CN)CNc1ccc(OCCC(N)=O)cc1
InChIInChI=1S/C15H25N3O2/c1-11(2)12(9-16)10-18-13-3-5-14(6-4-13)20-8-7-15(17)19/h3-6,11-12,18H,7-10,16H2,1-2H3,(H2,17,19)
InChIKeyPQBDPBGYYZFBGE-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.58
Rot. Bonds9

About 3-[4-[[2-(aminomethyl)-3-methylbutyl]amino]phenoxy]propanamide

3-[4-[[2-(aminomethyl)-3-methylbutyl]amino]phenoxy]propanamide (PubChem CID 107441432) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-[4-[[2-(aminomethyl)-3-methylbutyl]amino]phenoxy]propanamide.

Molecular Properties

Compound Name3-[4-[[2-(aminomethyl)-3-methylbutyl]amino]phenoxy]propanamide
PubChem CID107441432
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name3-[4-[[2-(aminomethyl)-3-methylbutyl]amino]phenoxy]propanamide
SMILESCC(C)C(CN)CNc1ccc(OCCC(N)=O)cc1
InChIInChI=1S/C15H25N3O2/c1-11(2)12(9-16)10-18-13-3-5-14(6-4-13)20-8-7-15(17)19/h3-6,11-12,18H,7-10,16H2,1-2H3,(H2,17,19)
InChIKeyPQBDPBGYYZFBGE-UHFFFAOYSA-N
XLogP1.58
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl N-[4-[[2-(aminomethyl)-3-methylbutyl]amino]phenyl]carbamate
CID 107441699
N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromo-3-methylbutanamide
CID 43696967
(2R)-2-amino-N-[4-(3-amino-3-oxopropoxy)phenyl]propanamide;hydrochloride
CID 119294951
N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide
CID 114014328
2-propan-2-yl-N'-[4-(trifluoromethoxy)phenyl]propane-1,3-diamine
CID 107441006
3-[4-(hexylamino)phenoxy]propanamide
CID 43676527
3-[4-[(1S)-1-hydroxyethyl]phenoxy]propanamide
CID 78930528
3-amino-N-[4-(3-amino-3-oxopropoxy)phenyl]butanamide;hydrochloride
CID 119733597
3-amino-N-[4-(3-amino-3-oxopropoxy)phenyl]propanamide
CID 43700453
3-[4-(methanesulfonamido)phenoxy]propanamide
CID 61062457
3-[4-(cyclohexylmethylamino)phenoxy]propanamide
CID 43676559
3-[4-(1-cyclopentylethylamino)phenoxy]propanamide
CID 62631553

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(aminomethyl)-3-methylbutyl]amino]phenoxy]propanamide?
The IUPAC name of 3-[4-[[2-(aminomethyl)-3-methylbutyl]amino]phenoxy]propanamide (CID 107441432) is 3-[4-[[2-(aminomethyl)-3-methylbutyl]amino]phenoxy]propanamide.
What is the SMILES notation for 3-[4-[[2-(aminomethyl)-3-methylbutyl]amino]phenoxy]propanamide?
The canonical SMILES for 3-[4-[[2-(aminomethyl)-3-methylbutyl]amino]phenoxy]propanamide is CC(C)C(CN)CNc1ccc(OCCC(N)=O)cc1.
What is the InChIKey of 3-[4-[[2-(aminomethyl)-3-methylbutyl]amino]phenoxy]propanamide?
The InChIKey is PQBDPBGYYZFBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-11(2)12(9-16)10-18-13-3-5-14(6-4-13)20-8-7-15(17)19/h3-6,11-12,18H,7-10,16H2,1-2H3,(H2,17,19).
What are the key properties of 3-[4-[[2-(aminomethyl)-3-methylbutyl]amino]phenoxy]propanamide?
3-[4-[[2-(aminomethyl)-3-methylbutyl]amino]phenoxy]propanamide has a molecular weight of 279.38 g/mol, XLogP of 1.58, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(aminomethyl)-3-methylbutyl]amino]phenoxy]propanamide is sourced from PubChem (CID 107441432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).