N-[(4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl]propan-2-amine

C14H29N2+ — CID 89458606

IUPACN-[(4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl]propan-2-amine
SMILESCC(C)NCC1CC[N+]2(C(C)C)CCCC12
InChIInChI=1S/C14H29N2/c1-11(2)15-10-13-7-9-16(12(3)4)8-5-6-14(13)16/h11-15H,5-10H2,1-4H3/q+1
InChIKeyJIIFQNKOMQKIEH-UHFFFAOYSA-N
MW225.40 g/mol
LogP2.39
Rot. Bonds4

About N-[(4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl]propan-2-amine

N-[(4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl]propan-2-amine (PubChem CID 89458606) has the molecular formula C14H29N2+ and a molecular weight of 225.40 g/mol. Its IUPAC name is N-[(4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl]propan-2-amine
PubChem CID89458606
Molecular FormulaC14H29N2+
Molecular Weight225.40 g/mol
Exact Mass225.23
IUPAC NameN-[(4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl]propan-2-amine
SMILESCC(C)NCC1CC[N+]2(C(C)C)CCCC12
InChIInChI=1S/C14H29N2/c1-11(2)15-10-13-7-9-16(12(3)4)8-5-6-14(13)16/h11-15H,5-10H2,1-4H3/q+1
InChIKeyJIIFQNKOMQKIEH-UHFFFAOYSA-N
XLogP2.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N-[(4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl]propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl]propan-2-amine?
The IUPAC name of N-[(4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl]propan-2-amine (CID 89458606) is N-[(4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[(4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl]propan-2-amine?
The canonical SMILES for N-[(4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl]propan-2-amine is CC(C)NCC1CC[N+]2(C(C)C)CCCC12.
What is the InChIKey of N-[(4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl]propan-2-amine?
The InChIKey is JIIFQNKOMQKIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N2/c1-11(2)15-10-13-7-9-16(12(3)4)8-5-6-14(13)16/h11-15H,5-10H2,1-4H3/q+1.
What are the key properties of N-[(4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl]propan-2-amine?
N-[(4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl]propan-2-amine has a molecular weight of 225.40 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl]propan-2-amine is sourced from PubChem (CID 89458606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).