3-[1-[3-[benzyl(3-phenylmethoxypropyl)amino]propoxy]ethoxy]propan-1-amine

C25H38N2O3 — CID 177226788

IUPAC3-[1-[3-[benzyl(3-phenylmethoxypropyl)amino]propoxy]ethoxy]propan-1-amine
SMILESCC(OCCCN)OCCCN(CCCOCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H38N2O3/c1-23(29-19-8-15-26)30-20-10-17-27(21-24-11-4-2-5-12-24)16-9-18-28-22-25-13-6-3-7-14-25/h2-7,11-14,23H,8-10,15-22,26H2,1H3
InChIKeyQTHPZSIIZVUXIP-UHFFFAOYSA-N
MW414.59 g/mol
LogP4.21
Rot. Bonds17

About 3-[1-[3-[benzyl(3-phenylmethoxypropyl)amino]propoxy]ethoxy]propan-1-amine

3-[1-[3-[benzyl(3-phenylmethoxypropyl)amino]propoxy]ethoxy]propan-1-amine (PubChem CID 177226788) has the molecular formula C25H38N2O3 and a molecular weight of 414.59 g/mol. Its IUPAC name is 3-[1-[3-[benzyl(3-phenylmethoxypropyl)amino]propoxy]ethoxy]propan-1-amine.

Molecular Properties

Compound Name3-[1-[3-[benzyl(3-phenylmethoxypropyl)amino]propoxy]ethoxy]propan-1-amine
PubChem CID177226788
Molecular FormulaC25H38N2O3
Molecular Weight414.59 g/mol
Exact Mass414.29
IUPAC Name3-[1-[3-[benzyl(3-phenylmethoxypropyl)amino]propoxy]ethoxy]propan-1-amine
SMILESCC(OCCCN)OCCCN(CCCOCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H38N2O3/c1-23(29-19-8-15-26)30-20-10-17-27(21-24-11-4-2-5-12-24)16-9-18-28-22-25-13-6-3-7-14-25/h2-7,11-14,23H,8-10,15-22,26H2,1H3
InChIKeyQTHPZSIIZVUXIP-UHFFFAOYSA-N
XLogP4.21
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N,N-dibenzyl-3-propan-2-yloxypropan-1-amine
CID 112820656
N'-benzyl-N'-(2-ethoxyethyl)propane-1,3-diamine
CID 107367178
ethane;2-phenylmethoxyethanamine
CID 142016503
N'-benzyl-N,N-diethyl-N'-(2-phenylmethoxyethyl)ethane-1,2-diamine
CID 134112447
3-N-methyl-3-N-(2-phenylmethoxyethyl)butane-1,3-diamine
CID 130536772
N-benzyl-N-(2-chloroethyl)-3-ethoxypropan-1-amine
CID 65177773
N'-benzyl-N'-(3-fluoropropyl)propane-1,3-diamine
CID 107367851
N-benzyl-10-ethoxy-N-(8-ethoxyoctyl)decan-1-amine
CID 155672895
3-methyl-6-phenylmethoxyhexan-2-amine
CID 130588586
2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethanamine
CID 139363224
N'-benzyl-N'-[2-(trifluoromethoxy)ethyl]propane-1,3-diamine
CID 107367846
(2R)-1-[benzyl(3-methoxypropyl)amino]-3-phenylmethoxypropan-2-ol
CID 93161480

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[benzyl(3-phenylmethoxypropyl)amino]propoxy]ethoxy]propan-1-amine?
The IUPAC name of 3-[1-[3-[benzyl(3-phenylmethoxypropyl)amino]propoxy]ethoxy]propan-1-amine (CID 177226788) is 3-[1-[3-[benzyl(3-phenylmethoxypropyl)amino]propoxy]ethoxy]propan-1-amine.
What is the SMILES notation for 3-[1-[3-[benzyl(3-phenylmethoxypropyl)amino]propoxy]ethoxy]propan-1-amine?
The canonical SMILES for 3-[1-[3-[benzyl(3-phenylmethoxypropyl)amino]propoxy]ethoxy]propan-1-amine is CC(OCCCN)OCCCN(CCCOCc1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-[1-[3-[benzyl(3-phenylmethoxypropyl)amino]propoxy]ethoxy]propan-1-amine?
The InChIKey is QTHPZSIIZVUXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O3/c1-23(29-19-8-15-26)30-20-10-17-27(21-24-11-4-2-5-12-24)16-9-18-28-22-25-13-6-3-7-14-25/h2-7,11-14,23H,8-10,15-22,26H2,1H3.
What are the key properties of 3-[1-[3-[benzyl(3-phenylmethoxypropyl)amino]propoxy]ethoxy]propan-1-amine?
3-[1-[3-[benzyl(3-phenylmethoxypropyl)amino]propoxy]ethoxy]propan-1-amine has a molecular weight of 414.59 g/mol, XLogP of 4.21, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[benzyl(3-phenylmethoxypropyl)amino]propoxy]ethoxy]propan-1-amine is sourced from PubChem (CID 177226788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).