1-N-[[3-[(2,3-dimethylbutan-2-ylamino)methyl]azetidin-2-yl]methyl]-3-N,5-diethyl-2-methylundecane-1,3,5-triamine

C27H59N5 — CID 123265269

IUPAC1-N-[[3-[(2,3-dimethylbutan-2-ylamino)methyl]azetidin-2-yl]methyl]-3-N,5-diethyl-2-methylundecane-1,3,5-triamine
SMILESCCCCCCC(N)(CC)CC(NCC)C(C)CNCC1NCC1CNC(C)(C)C(C)C
InChIInChI=1S/C27H59N5/c1-9-12-13-14-15-27(28,10-2)16-24(30-11-3)22(6)17-29-20-25-23(18-31-25)19-32-26(7,8)21(4)5/h21-25,29-32H,9-20,28H2,1-8H3
InChIKeyHOGJGHSMWXLEDT-UHFFFAOYSA-N
MW453.80 g/mol
LogP4.27
Rot. Bonds19

About 1-N-[[3-[(2,3-dimethylbutan-2-ylamino)methyl]azetidin-2-yl]methyl]-3-N,5-diethyl-2-methylundecane-1,3,5-triamine

1-N-[[3-[(2,3-dimethylbutan-2-ylamino)methyl]azetidin-2-yl]methyl]-3-N,5-diethyl-2-methylundecane-1,3,5-triamine (PubChem CID 123265269) has the molecular formula C27H59N5 and a molecular weight of 453.80 g/mol. Its IUPAC name is 1-N-[[3-[(2,3-dimethylbutan-2-ylamino)methyl]azetidin-2-yl]methyl]-3-N,5-diethyl-2-methylundecane-1,3,5-triamine.

Molecular Properties

Compound Name1-N-[[3-[(2,3-dimethylbutan-2-ylamino)methyl]azetidin-2-yl]methyl]-3-N,5-diethyl-2-methylundecane-1,3,5-triamine
PubChem CID123265269
Molecular FormulaC27H59N5
Molecular Weight453.80 g/mol
Exact Mass453.48
IUPAC Name1-N-[[3-[(2,3-dimethylbutan-2-ylamino)methyl]azetidin-2-yl]methyl]-3-N,5-diethyl-2-methylundecane-1,3,5-triamine
SMILESCCCCCCC(N)(CC)CC(NCC)C(C)CNCC1NCC1CNC(C)(C)C(C)C
InChIInChI=1S/C27H59N5/c1-9-12-13-14-15-27(28,10-2)16-24(30-11-3)22(6)17-29-20-25-23(18-31-25)19-32-26(7,8)21(4)5/h21-25,29-32H,9-20,28H2,1-8H3
InChIKeyHOGJGHSMWXLEDT-UHFFFAOYSA-N
XLogP4.27
TPSA74.14 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.80
LogP ≤ 54.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[[3-[(2,3-dimethylbutan-2-ylamino)methyl]azetidin-2-yl]methyl]-3-N,5-diethyl-2-methylundecane-1,3,5-triamine?
The IUPAC name of 1-N-[[3-[(2,3-dimethylbutan-2-ylamino)methyl]azetidin-2-yl]methyl]-3-N,5-diethyl-2-methylundecane-1,3,5-triamine (CID 123265269) is 1-N-[[3-[(2,3-dimethylbutan-2-ylamino)methyl]azetidin-2-yl]methyl]-3-N,5-diethyl-2-methylundecane-1,3,5-triamine.
What is the SMILES notation for 1-N-[[3-[(2,3-dimethylbutan-2-ylamino)methyl]azetidin-2-yl]methyl]-3-N,5-diethyl-2-methylundecane-1,3,5-triamine?
The canonical SMILES for 1-N-[[3-[(2,3-dimethylbutan-2-ylamino)methyl]azetidin-2-yl]methyl]-3-N,5-diethyl-2-methylundecane-1,3,5-triamine is CCCCCCC(N)(CC)CC(NCC)C(C)CNCC1NCC1CNC(C)(C)C(C)C.
What is the InChIKey of 1-N-[[3-[(2,3-dimethylbutan-2-ylamino)methyl]azetidin-2-yl]methyl]-3-N,5-diethyl-2-methylundecane-1,3,5-triamine?
The InChIKey is HOGJGHSMWXLEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H59N5/c1-9-12-13-14-15-27(28,10-2)16-24(30-11-3)22(6)17-29-20-25-23(18-31-25)19-32-26(7,8)21(4)5/h21-25,29-32H,9-20,28H2,1-8H3.
What are the key properties of 1-N-[[3-[(2,3-dimethylbutan-2-ylamino)methyl]azetidin-2-yl]methyl]-3-N,5-diethyl-2-methylundecane-1,3,5-triamine?
1-N-[[3-[(2,3-dimethylbutan-2-ylamino)methyl]azetidin-2-yl]methyl]-3-N,5-diethyl-2-methylundecane-1,3,5-triamine has a molecular weight of 453.80 g/mol, XLogP of 4.27, 19 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[3-[(2,3-dimethylbutan-2-ylamino)methyl]azetidin-2-yl]methyl]-3-N,5-diethyl-2-methylundecane-1,3,5-triamine is sourced from PubChem (CID 123265269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).