3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]-3-N-propylbenzene-1,3-diamine

C17H29N3O — CID 64533331

IUPAC3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]-3-N-propylbenzene-1,3-diamine
SMILESCCCN(CC1CN(C(C)C)CCO1)c1cccc(N)c1
InChIInChI=1S/C17H29N3O/c1-4-8-20(16-7-5-6-15(18)11-16)13-17-12-19(14(2)3)9-10-21-17/h5-7,11,14,17H,4,8-10,12-13,18H2,1-3H3
InChIKeyIRDSHOOSETWYBQ-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.59
Rot. Bonds6

About 3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]-3-N-propylbenzene-1,3-diamine

3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]-3-N-propylbenzene-1,3-diamine (PubChem CID 64533331) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]-3-N-propylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]-3-N-propylbenzene-1,3-diamine
PubChem CID64533331
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]-3-N-propylbenzene-1,3-diamine
SMILESCCCN(CC1CN(C(C)C)CCO1)c1cccc(N)c1
InChIInChI=1S/C17H29N3O/c1-4-8-20(16-7-5-6-15(18)11-16)13-17-12-19(14(2)3)9-10-21-17/h5-7,11,14,17H,4,8-10,12-13,18H2,1-3H3
InChIKeyIRDSHOOSETWYBQ-UHFFFAOYSA-N
XLogP2.59
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]-3-N-propylbenzene-1,3-diamine?
The IUPAC name of 3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]-3-N-propylbenzene-1,3-diamine (CID 64533331) is 3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]-3-N-propylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]-3-N-propylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]-3-N-propylbenzene-1,3-diamine is CCCN(CC1CN(C(C)C)CCO1)c1cccc(N)c1.
What is the InChIKey of 3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]-3-N-propylbenzene-1,3-diamine?
The InChIKey is IRDSHOOSETWYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-4-8-20(16-7-5-6-15(18)11-16)13-17-12-19(14(2)3)9-10-21-17/h5-7,11,14,17H,4,8-10,12-13,18H2,1-3H3.
What are the key properties of 3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]-3-N-propylbenzene-1,3-diamine?
3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]-3-N-propylbenzene-1,3-diamine has a molecular weight of 291.44 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]-3-N-propylbenzene-1,3-diamine is sourced from PubChem (CID 64533331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).