1-[2-(dimethylamino)ethylamino]-3-[(7-methyl-1H-cyclopenta[a]naphthalen-3-yl)amino]oxypropan-2-ol

C21H29N3O2 — CID 57109946

IUPAC1-[2-(dimethylamino)ethylamino]-3-[(7-methyl-1H-cyclopenta[a]naphthalen-3-yl)amino]oxypropan-2-ol
SMILESCc1ccc2c3c(ccc2c1)C(NOCC(O)CNCCN(C)C)=CC3
InChIInChI=1S/C21H29N3O2/c1-15-4-6-18-16(12-15)5-7-20-19(18)8-9-21(20)23-26-14-17(25)13-22-10-11-24(2)3/h4-7,9,12,17,22-23,25H,8,10-11,13-14H2,1-3H3
InChIKeyMFIKPBNWCLZZCL-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.08
Rot. Bonds9

About 1-[2-(dimethylamino)ethylamino]-3-[(7-methyl-1H-cyclopenta[a]naphthalen-3-yl)amino]oxypropan-2-ol

1-[2-(dimethylamino)ethylamino]-3-[(7-methyl-1H-cyclopenta[a]naphthalen-3-yl)amino]oxypropan-2-ol (PubChem CID 57109946) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethylamino]-3-[(7-methyl-1H-cyclopenta[a]naphthalen-3-yl)amino]oxypropan-2-ol.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethylamino]-3-[(7-methyl-1H-cyclopenta[a]naphthalen-3-yl)amino]oxypropan-2-ol
PubChem CID57109946
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1-[2-(dimethylamino)ethylamino]-3-[(7-methyl-1H-cyclopenta[a]naphthalen-3-yl)amino]oxypropan-2-ol
SMILESCc1ccc2c3c(ccc2c1)C(NOCC(O)CNCCN(C)C)=CC3
InChIInChI=1S/C21H29N3O2/c1-15-4-6-18-16(12-15)5-7-20-19(18)8-9-21(20)23-26-14-17(25)13-22-10-11-24(2)3/h4-7,9,12,17,22-23,25H,8,10-11,13-14H2,1-3H3
InChIKeyMFIKPBNWCLZZCL-UHFFFAOYSA-N
XLogP2.08
TPSA56.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethylamino]-3-[(7-methyl-1H-cyclopenta[a]naphthalen-3-yl)amino]oxypropan-2-ol?
The IUPAC name of 1-[2-(dimethylamino)ethylamino]-3-[(7-methyl-1H-cyclopenta[a]naphthalen-3-yl)amino]oxypropan-2-ol (CID 57109946) is 1-[2-(dimethylamino)ethylamino]-3-[(7-methyl-1H-cyclopenta[a]naphthalen-3-yl)amino]oxypropan-2-ol.
What is the SMILES notation for 1-[2-(dimethylamino)ethylamino]-3-[(7-methyl-1H-cyclopenta[a]naphthalen-3-yl)amino]oxypropan-2-ol?
The canonical SMILES for 1-[2-(dimethylamino)ethylamino]-3-[(7-methyl-1H-cyclopenta[a]naphthalen-3-yl)amino]oxypropan-2-ol is Cc1ccc2c3c(ccc2c1)C(NOCC(O)CNCCN(C)C)=CC3.
What is the InChIKey of 1-[2-(dimethylamino)ethylamino]-3-[(7-methyl-1H-cyclopenta[a]naphthalen-3-yl)amino]oxypropan-2-ol?
The InChIKey is MFIKPBNWCLZZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-15-4-6-18-16(12-15)5-7-20-19(18)8-9-21(20)23-26-14-17(25)13-22-10-11-24(2)3/h4-7,9,12,17,22-23,25H,8,10-11,13-14H2,1-3H3.
What are the key properties of 1-[2-(dimethylamino)ethylamino]-3-[(7-methyl-1H-cyclopenta[a]naphthalen-3-yl)amino]oxypropan-2-ol?
1-[2-(dimethylamino)ethylamino]-3-[(7-methyl-1H-cyclopenta[a]naphthalen-3-yl)amino]oxypropan-2-ol has a molecular weight of 355.48 g/mol, XLogP of 2.08, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethylamino]-3-[(7-methyl-1H-cyclopenta[a]naphthalen-3-yl)amino]oxypropan-2-ol is sourced from PubChem (CID 57109946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).