1-(4-amino-3,5-dichlorophenyl)-2-[benzyl-[6-(2-pyridin-2-ylethoxy)hexyl]amino]propan-1-ol

C29H37Cl2N3O2 — CID 19876760

IUPAC1-(4-amino-3,5-dichlorophenyl)-2-[benzyl-[6-(2-pyridin-2-ylethoxy)hexyl]amino]propan-1-ol
SMILESCC(C(O)c1cc(Cl)c(N)c(Cl)c1)N(CCCCCCOCCc1ccccn1)Cc1ccccc1
InChIInChI=1S/C29H37Cl2N3O2/c1-22(29(35)24-19-26(30)28(32)27(31)20-24)34(21-23-11-5-4-6-12-23)16-9-2-3-10-17-36-18-14-25-13-7-8-15-33-25/h4-8,11-13,15,19-20,22,29,35H,2-3,9-10,14,16-18,21,32H2,1H3
InChIKeyNVUOFYMKRZDWSL-UHFFFAOYSA-N
MW530.54 g/mol
LogP6.71
Rot. Bonds15

About 1-(4-amino-3,5-dichlorophenyl)-2-[benzyl-[6-(2-pyridin-2-ylethoxy)hexyl]amino]propan-1-ol

1-(4-amino-3,5-dichlorophenyl)-2-[benzyl-[6-(2-pyridin-2-ylethoxy)hexyl]amino]propan-1-ol (PubChem CID 19876760) has the molecular formula C29H37Cl2N3O2 and a molecular weight of 530.54 g/mol. Its IUPAC name is 1-(4-amino-3,5-dichlorophenyl)-2-[benzyl-[6-(2-pyridin-2-ylethoxy)hexyl]amino]propan-1-ol.

Molecular Properties

Compound Name1-(4-amino-3,5-dichlorophenyl)-2-[benzyl-[6-(2-pyridin-2-ylethoxy)hexyl]amino]propan-1-ol
PubChem CID19876760
Molecular FormulaC29H37Cl2N3O2
Molecular Weight530.54 g/mol
Exact Mass529.23
IUPAC Name1-(4-amino-3,5-dichlorophenyl)-2-[benzyl-[6-(2-pyridin-2-ylethoxy)hexyl]amino]propan-1-ol
SMILESCC(C(O)c1cc(Cl)c(N)c(Cl)c1)N(CCCCCCOCCc1ccccn1)Cc1ccccc1
InChIInChI=1S/C29H37Cl2N3O2/c1-22(29(35)24-19-26(30)28(32)27(31)20-24)34(21-23-11-5-4-6-12-23)16-9-2-3-10-17-36-18-14-25-13-7-8-15-33-25/h4-8,11-13,15,19-20,22,29,35H,2-3,9-10,14,16-18,21,32H2,1H3
InChIKeyNVUOFYMKRZDWSL-UHFFFAOYSA-N
XLogP6.71
TPSA71.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.54
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;N-[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-N-[6-(2-pyridin-2-ylethoxy)hexyl]acetamide
CID 23045056
bis((1S)-1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-2-ylethoxy)hexylamino]ethanol);(E)-but-2-enedioic acid
CID 6446658
2-[benzyl(2-pyridin-2-ylethyl)amino]-3-methylbutan-1-ol
CID 111462145
N-propan-2-yl-5-(2-pyridin-2-ylethoxy)pentan-1-amine
CID 62455568
2-[6-(6-pyridin-2-ylhexoxy)hexyl]pyridine
CID 57198665
6-(2-pyridin-2-ylethoxy)hexanoyl chloride
CID 15166942
7-(2-pyridin-2-ylethoxy)heptan-2-one
CID 23045048
N-benzyl-6-[2-(2-pyridin-2-ylethoxy)ethoxy]hexan-1-amine
CID 23045269
(1S,2S)-2-(dibenzylamino)-1-phenylpropan-1-ol
CID 11484349
1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-3-ylethoxy)hexylamino]ethanol;(E)-but-2-enedioic acid
CID 158752133
2-[3-(6-bromohexoxy)propyl]pyridine
CID 22161742
N-[5-(2-pyridin-2-ylethoxy)pentyl]cyclopropanamine
CID 62455569

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-[benzyl-[6-(2-pyridin-2-ylethoxy)hexyl]amino]propan-1-ol?
The IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-[benzyl-[6-(2-pyridin-2-ylethoxy)hexyl]amino]propan-1-ol (CID 19876760) is 1-(4-amino-3,5-dichlorophenyl)-2-[benzyl-[6-(2-pyridin-2-ylethoxy)hexyl]amino]propan-1-ol.
What is the SMILES notation for 1-(4-amino-3,5-dichlorophenyl)-2-[benzyl-[6-(2-pyridin-2-ylethoxy)hexyl]amino]propan-1-ol?
The canonical SMILES for 1-(4-amino-3,5-dichlorophenyl)-2-[benzyl-[6-(2-pyridin-2-ylethoxy)hexyl]amino]propan-1-ol is CC(C(O)c1cc(Cl)c(N)c(Cl)c1)N(CCCCCCOCCc1ccccn1)Cc1ccccc1.
What is the InChIKey of 1-(4-amino-3,5-dichlorophenyl)-2-[benzyl-[6-(2-pyridin-2-ylethoxy)hexyl]amino]propan-1-ol?
The InChIKey is NVUOFYMKRZDWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37Cl2N3O2/c1-22(29(35)24-19-26(30)28(32)27(31)20-24)34(21-23-11-5-4-6-12-23)16-9-2-3-10-17-36-18-14-25-13-7-8-15-33-25/h4-8,11-13,15,19-20,22,29,35H,2-3,9-10,14,16-18,21,32H2,1H3.
What are the key properties of 1-(4-amino-3,5-dichlorophenyl)-2-[benzyl-[6-(2-pyridin-2-ylethoxy)hexyl]amino]propan-1-ol?
1-(4-amino-3,5-dichlorophenyl)-2-[benzyl-[6-(2-pyridin-2-ylethoxy)hexyl]amino]propan-1-ol has a molecular weight of 530.54 g/mol, XLogP of 6.71, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,5-dichlorophenyl)-2-[benzyl-[6-(2-pyridin-2-ylethoxy)hexyl]amino]propan-1-ol is sourced from PubChem (CID 19876760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).