3-amino-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylbutanamide

C17H29N3O2 — CID 120503727

IUPAC3-amino-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylbutanamide
SMILESCC(N)C(C)C(=O)NCc1ccc(OCCCN(C)C)cc1
InChIInChI=1S/C17H29N3O2/c1-13(14(2)18)17(21)19-12-15-6-8-16(9-7-15)22-11-5-10-20(3)4/h6-9,13-14H,5,10-12,18H2,1-4H3,(H,19,21)
InChIKeyRRCQPCMAERIDHO-UHFFFAOYSA-N
MW307.44 g/mol
LogP1.62
Rot. Bonds9

About 3-amino-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylbutanamide

3-amino-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylbutanamide (PubChem CID 120503727) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 3-amino-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylbutanamide
PubChem CID120503727
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name3-amino-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylbutanamide
SMILESCC(N)C(C)C(=O)NCc1ccc(OCCCN(C)C)cc1
InChIInChI=1S/C17H29N3O2/c1-13(14(2)18)17(21)19-12-15-6-8-16(9-7-15)22-11-5-10-20(3)4/h6-9,13-14H,5,10-12,18H2,1-4H3,(H,19,21)
InChIKeyRRCQPCMAERIDHO-UHFFFAOYSA-N
XLogP1.62
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylbutanamide;dihydrochloride
CID 120502855
2-amino-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]acetamide
CID 83332704
4-amino-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]butanamide
CID 119877301
3-amino-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclopentane-1-carboxamide
CID 119877262
3-amino-2-methyl-3-phenyl-N-[(4-propoxyphenyl)methyl]propanamide
CID 119714355
2-amino-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-(oxan-4-yl)acetamide;dihydrochloride
CID 120797875
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-(4-phenylphenoxy)propanamide
CID 60520602
2-amino-3-methoxy-N-[[4-(2-methoxyethoxy)phenyl]methyl]propanamide
CID 120985903
1-benzyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine
CID 110954500
4-butoxy-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]benzamide
CID 15136982
2-amino-3-methyl-N-[(4-propoxyphenyl)methyl]pentanamide;hydrochloride
CID 119714373
(2S)-2-amino-N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-methylpentanamide
CID 119723292

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylbutanamide?
The IUPAC name of 3-amino-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylbutanamide (CID 120503727) is 3-amino-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylbutanamide.
What is the SMILES notation for 3-amino-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylbutanamide?
The canonical SMILES for 3-amino-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylbutanamide is CC(N)C(C)C(=O)NCc1ccc(OCCCN(C)C)cc1.
What is the InChIKey of 3-amino-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylbutanamide?
The InChIKey is RRCQPCMAERIDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-13(14(2)18)17(21)19-12-15-6-8-16(9-7-15)22-11-5-10-20(3)4/h6-9,13-14H,5,10-12,18H2,1-4H3,(H,19,21).
What are the key properties of 3-amino-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylbutanamide?
3-amino-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylbutanamide has a molecular weight of 307.44 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylbutanamide is sourced from PubChem (CID 120503727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).