N'-methyl-N'-phenyl-N-(1-prop-2-ynylpiperidin-4-yl)propane-1,3-diamine

C18H27N3 — CID 43759235

IUPACN'-methyl-N'-phenyl-N-(1-prop-2-ynylpiperidin-4-yl)propane-1,3-diamine
SMILESC#CCN1CCC(NCCCN(C)c2ccccc2)CC1
InChIInChI=1S/C18H27N3/c1-3-13-21-15-10-17(11-16-21)19-12-7-14-20(2)18-8-5-4-6-9-18/h1,4-6,8-9,17,19H,7,10-16H2,2H3
InChIKeySIGRLYNWUHGABA-UHFFFAOYSA-N
MW285.44 g/mol
LogP2.20
Rot. Bonds7

About N'-methyl-N'-phenyl-N-(1-prop-2-ynylpiperidin-4-yl)propane-1,3-diamine

N'-methyl-N'-phenyl-N-(1-prop-2-ynylpiperidin-4-yl)propane-1,3-diamine (PubChem CID 43759235) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is N'-methyl-N'-phenyl-N-(1-prop-2-ynylpiperidin-4-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-methyl-N'-phenyl-N-(1-prop-2-ynylpiperidin-4-yl)propane-1,3-diamine
PubChem CID43759235
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC NameN'-methyl-N'-phenyl-N-(1-prop-2-ynylpiperidin-4-yl)propane-1,3-diamine
SMILESC#CCN1CCC(NCCCN(C)c2ccccc2)CC1
InChIInChI=1S/C18H27N3/c1-3-13-21-15-10-17(11-16-21)19-12-7-14-20(2)18-8-5-4-6-9-18/h1,4-6,8-9,17,19H,7,10-16H2,2H3
InChIKeySIGRLYNWUHGABA-UHFFFAOYSA-N
XLogP2.20
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-phenyl-N-(1-prop-2-ynylpiperidin-4-yl)propane-1,3-diamine?
The IUPAC name of N'-methyl-N'-phenyl-N-(1-prop-2-ynylpiperidin-4-yl)propane-1,3-diamine (CID 43759235) is N'-methyl-N'-phenyl-N-(1-prop-2-ynylpiperidin-4-yl)propane-1,3-diamine.
What is the SMILES notation for N'-methyl-N'-phenyl-N-(1-prop-2-ynylpiperidin-4-yl)propane-1,3-diamine?
The canonical SMILES for N'-methyl-N'-phenyl-N-(1-prop-2-ynylpiperidin-4-yl)propane-1,3-diamine is C#CCN1CCC(NCCCN(C)c2ccccc2)CC1.
What is the InChIKey of N'-methyl-N'-phenyl-N-(1-prop-2-ynylpiperidin-4-yl)propane-1,3-diamine?
The InChIKey is SIGRLYNWUHGABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-3-13-21-15-10-17(11-16-21)19-12-7-14-20(2)18-8-5-4-6-9-18/h1,4-6,8-9,17,19H,7,10-16H2,2H3.
What are the key properties of N'-methyl-N'-phenyl-N-(1-prop-2-ynylpiperidin-4-yl)propane-1,3-diamine?
N'-methyl-N'-phenyl-N-(1-prop-2-ynylpiperidin-4-yl)propane-1,3-diamine has a molecular weight of 285.44 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'-methyl-N'-phenyl-N-(1-prop-2-ynylpiperidin-4-yl)propane-1,3-diamine is sourced from PubChem (CID 43759235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).