N',N'-dimethyl-N-[(1-phenylpyrrolidin-2-yl)methyl]propane-1,3-diamine

C16H27N3 — CID 3072404

IUPACN',N'-dimethyl-N-[(1-phenylpyrrolidin-2-yl)methyl]propane-1,3-diamine
SMILESCN(C)CCCNCC1CCCN1c1ccccc1
InChIInChI=1S/C16H27N3/c1-18(2)12-7-11-17-14-16-10-6-13-19(16)15-8-4-3-5-9-15/h3-5,8-9,16-17H,6-7,10-14H2,1-2H3
InChIKeyJRWSNPDSAFDSBD-UHFFFAOYSA-N
MW261.41 g/mol
LogP2.20
Rot. Bonds7

About N',N'-dimethyl-N-[(1-phenylpyrrolidin-2-yl)methyl]propane-1,3-diamine

N',N'-dimethyl-N-[(1-phenylpyrrolidin-2-yl)methyl]propane-1,3-diamine (PubChem CID 3072404) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is N',N'-dimethyl-N-[(1-phenylpyrrolidin-2-yl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[(1-phenylpyrrolidin-2-yl)methyl]propane-1,3-diamine
PubChem CID3072404
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC NameN',N'-dimethyl-N-[(1-phenylpyrrolidin-2-yl)methyl]propane-1,3-diamine
SMILESCN(C)CCCNCC1CCCN1c1ccccc1
InChIInChI=1S/C16H27N3/c1-18(2)12-7-11-17-14-16-10-6-13-19(16)15-8-4-3-5-9-15/h3-5,8-9,16-17H,6-7,10-14H2,1-2H3
InChIKeyJRWSNPDSAFDSBD-UHFFFAOYSA-N
XLogP2.20
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N',N'-dimethyl-N-[(1-phenylpyrrolidin-2-yl)methyl]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[(1-phenylpyrrolidin-2-yl)methyl]propane-1,3-diamine (CID 3072404) is N',N'-dimethyl-N-[(1-phenylpyrrolidin-2-yl)methyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[(1-phenylpyrrolidin-2-yl)methyl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[(1-phenylpyrrolidin-2-yl)methyl]propane-1,3-diamine is CN(C)CCCNCC1CCCN1c1ccccc1.
What is the InChIKey of N',N'-dimethyl-N-[(1-phenylpyrrolidin-2-yl)methyl]propane-1,3-diamine?
The InChIKey is JRWSNPDSAFDSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-18(2)12-7-11-17-14-16-10-6-13-19(16)15-8-4-3-5-9-15/h3-5,8-9,16-17H,6-7,10-14H2,1-2H3.
What are the key properties of N',N'-dimethyl-N-[(1-phenylpyrrolidin-2-yl)methyl]propane-1,3-diamine?
N',N'-dimethyl-N-[(1-phenylpyrrolidin-2-yl)methyl]propane-1,3-diamine has a molecular weight of 261.41 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[(1-phenylpyrrolidin-2-yl)methyl]propane-1,3-diamine is sourced from PubChem (CID 3072404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).