[bis[3-(dimethylamino)propyl]amino]-propan-2-ylcarbamic acid

C14H32N4O2 — CID 87591226

IUPAC[bis[3-(dimethylamino)propyl]amino]-propan-2-ylcarbamic acid
SMILESCC(C)N(C(=O)O)N(CCCN(C)C)CCCN(C)C
InChIInChI=1S/C14H32N4O2/c1-13(2)18(14(19)20)17(11-7-9-15(3)4)12-8-10-16(5)6/h13H,7-12H2,1-6H3,(H,19,20)
InChIKeyJZRVBJDJXSBFPW-UHFFFAOYSA-N
MW288.44 g/mol
LogP1.50
Rot. Bonds10

About [bis[3-(dimethylamino)propyl]amino]-propan-2-ylcarbamic acid

[bis[3-(dimethylamino)propyl]amino]-propan-2-ylcarbamic acid (PubChem CID 87591226) has the molecular formula C14H32N4O2 and a molecular weight of 288.44 g/mol. Its IUPAC name is [bis[3-(dimethylamino)propyl]amino]-propan-2-ylcarbamic acid.

Molecular Properties

Compound Name[bis[3-(dimethylamino)propyl]amino]-propan-2-ylcarbamic acid
PubChem CID87591226
Molecular FormulaC14H32N4O2
Molecular Weight288.44 g/mol
Exact Mass288.25
IUPAC Name[bis[3-(dimethylamino)propyl]amino]-propan-2-ylcarbamic acid
SMILESCC(C)N(C(=O)O)N(CCCN(C)C)CCCN(C)C
InChIInChI=1S/C14H32N4O2/c1-13(2)18(14(19)20)17(11-7-9-15(3)4)12-8-10-16(5)6/h13H,7-12H2,1-6H3,(H,19,20)
InChIKeyJZRVBJDJXSBFPW-UHFFFAOYSA-N
XLogP1.50
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [bis[3-(dimethylamino)propyl]amino]-propan-2-ylcarbamic acid?
The IUPAC name of [bis[3-(dimethylamino)propyl]amino]-propan-2-ylcarbamic acid (CID 87591226) is [bis[3-(dimethylamino)propyl]amino]-propan-2-ylcarbamic acid.
What is the SMILES notation for [bis[3-(dimethylamino)propyl]amino]-propan-2-ylcarbamic acid?
The canonical SMILES for [bis[3-(dimethylamino)propyl]amino]-propan-2-ylcarbamic acid is CC(C)N(C(=O)O)N(CCCN(C)C)CCCN(C)C.
What is the InChIKey of [bis[3-(dimethylamino)propyl]amino]-propan-2-ylcarbamic acid?
The InChIKey is JZRVBJDJXSBFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N4O2/c1-13(2)18(14(19)20)17(11-7-9-15(3)4)12-8-10-16(5)6/h13H,7-12H2,1-6H3,(H,19,20).
What are the key properties of [bis[3-(dimethylamino)propyl]amino]-propan-2-ylcarbamic acid?
[bis[3-(dimethylamino)propyl]amino]-propan-2-ylcarbamic acid has a molecular weight of 288.44 g/mol, XLogP of 1.50, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[3-(dimethylamino)propyl]amino]-propan-2-ylcarbamic acid is sourced from PubChem (CID 87591226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).