1-[3-[[amino(ethyl)amino]methylamino]butyl]-3-propan-2-ylurea

C11H27N5O — CID 118974783

IUPAC1-[3-[[amino(ethyl)amino]methylamino]butyl]-3-propan-2-ylurea
SMILESCCN(N)CNC(C)CCNC(=O)NC(C)C
InChIInChI=1S/C11H27N5O/c1-5-16(12)8-14-10(4)6-7-13-11(17)15-9(2)3/h9-10,14H,5-8,12H2,1-4H3,(H2,13,15,17)
InChIKeyOFBFZMCMNDGHAZ-UHFFFAOYSA-N
MW245.37 g/mol
LogP0.22
Rot. Bonds8

About 1-[3-[[amino(ethyl)amino]methylamino]butyl]-3-propan-2-ylurea

1-[3-[[amino(ethyl)amino]methylamino]butyl]-3-propan-2-ylurea (PubChem CID 118974783) has the molecular formula C11H27N5O and a molecular weight of 245.37 g/mol. Its IUPAC name is 1-[3-[[amino(ethyl)amino]methylamino]butyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-[[amino(ethyl)amino]methylamino]butyl]-3-propan-2-ylurea
PubChem CID118974783
Molecular FormulaC11H27N5O
Molecular Weight245.37 g/mol
Exact Mass245.22
IUPAC Name1-[3-[[amino(ethyl)amino]methylamino]butyl]-3-propan-2-ylurea
SMILESCCN(N)CNC(C)CCNC(=O)NC(C)C
InChIInChI=1S/C11H27N5O/c1-5-16(12)8-14-10(4)6-7-13-11(17)15-9(2)3/h9-10,14H,5-8,12H2,1-4H3,(H2,13,15,17)
InChIKeyOFBFZMCMNDGHAZ-UHFFFAOYSA-N
XLogP0.22
TPSA82.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-[3-[[amino(ethyl)amino]methylamino]butyl]-3-propan-2-ylurea?
The IUPAC name of 1-[3-[[amino(ethyl)amino]methylamino]butyl]-3-propan-2-ylurea (CID 118974783) is 1-[3-[[amino(ethyl)amino]methylamino]butyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[3-[[amino(ethyl)amino]methylamino]butyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[3-[[amino(ethyl)amino]methylamino]butyl]-3-propan-2-ylurea is CCN(N)CNC(C)CCNC(=O)NC(C)C.
What is the InChIKey of 1-[3-[[amino(ethyl)amino]methylamino]butyl]-3-propan-2-ylurea?
The InChIKey is OFBFZMCMNDGHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H27N5O/c1-5-16(12)8-14-10(4)6-7-13-11(17)15-9(2)3/h9-10,14H,5-8,12H2,1-4H3,(H2,13,15,17).
What are the key properties of 1-[3-[[amino(ethyl)amino]methylamino]butyl]-3-propan-2-ylurea?
1-[3-[[amino(ethyl)amino]methylamino]butyl]-3-propan-2-ylurea has a molecular weight of 245.37 g/mol, XLogP of 0.22, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[amino(ethyl)amino]methylamino]butyl]-3-propan-2-ylurea is sourced from PubChem (CID 118974783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).