(1R)-N,N-dimethyl-1-[2-(3-methylidenecyclopenta-1,4-dien-1-yl)phosphanylcyclopenta-1,4-dien-1-yl]ethanamine

C15H20NP — CID 163865994

IUPAC(1R)-N,N-dimethyl-1-[2-(3-methylidenecyclopenta-1,4-dien-1-yl)phosphanylcyclopenta-1,4-dien-1-yl]ethanamine
SMILESC=C1C=CC(PC2=C([C@@H](C)N(C)C)C=CC2)=C1
InChIInChI=1S/C15H20NP/c1-11-8-9-13(10-11)17-15-7-5-6-14(15)12(2)16(3)4/h5-6,8-10,12,17H,1,7H2,2-4H3/t12-/m1/s1
InChIKeyPGQSZPCLJQCXRB-GFCCVEGCSA-N
MW245.31 g/mol
LogP3.84
Rot. Bonds4

About (1R)-N,N-dimethyl-1-[2-(3-methylidenecyclopenta-1,4-dien-1-yl)phosphanylcyclopenta-1,4-dien-1-yl]ethanamine

(1R)-N,N-dimethyl-1-[2-(3-methylidenecyclopenta-1,4-dien-1-yl)phosphanylcyclopenta-1,4-dien-1-yl]ethanamine (PubChem CID 163865994) has the molecular formula C15H20NP and a molecular weight of 245.31 g/mol. Its IUPAC name is (1R)-N,N-dimethyl-1-[2-(3-methylidenecyclopenta-1,4-dien-1-yl)phosphanylcyclopenta-1,4-dien-1-yl]ethanamine.

Molecular Properties

Compound Name(1R)-N,N-dimethyl-1-[2-(3-methylidenecyclopenta-1,4-dien-1-yl)phosphanylcyclopenta-1,4-dien-1-yl]ethanamine
PubChem CID163865994
Molecular FormulaC15H20NP
Molecular Weight245.31 g/mol
Exact Mass245.13
IUPAC Name(1R)-N,N-dimethyl-1-[2-(3-methylidenecyclopenta-1,4-dien-1-yl)phosphanylcyclopenta-1,4-dien-1-yl]ethanamine
SMILESC=C1C=CC(PC2=C([C@@H](C)N(C)C)C=CC2)=C1
InChIInChI=1S/C15H20NP/c1-11-8-9-13(10-11)17-15-7-5-6-14(15)12(2)16(3)4/h5-6,8-10,12,17H,1,7H2,2-4H3/t12-/m1/s1
InChIKeyPGQSZPCLJQCXRB-GFCCVEGCSA-N
XLogP3.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-N,N-dimethyl-1-[2-(3-methylidenecyclopenta-1,4-dien-1-yl)phosphanylcyclopenta-1,4-dien-1-yl]ethanamine?
The IUPAC name of (1R)-N,N-dimethyl-1-[2-(3-methylidenecyclopenta-1,4-dien-1-yl)phosphanylcyclopenta-1,4-dien-1-yl]ethanamine (CID 163865994) is (1R)-N,N-dimethyl-1-[2-(3-methylidenecyclopenta-1,4-dien-1-yl)phosphanylcyclopenta-1,4-dien-1-yl]ethanamine.
What is the SMILES notation for (1R)-N,N-dimethyl-1-[2-(3-methylidenecyclopenta-1,4-dien-1-yl)phosphanylcyclopenta-1,4-dien-1-yl]ethanamine?
The canonical SMILES for (1R)-N,N-dimethyl-1-[2-(3-methylidenecyclopenta-1,4-dien-1-yl)phosphanylcyclopenta-1,4-dien-1-yl]ethanamine is C=C1C=CC(PC2=C([C@@H](C)N(C)C)C=CC2)=C1.
What is the InChIKey of (1R)-N,N-dimethyl-1-[2-(3-methylidenecyclopenta-1,4-dien-1-yl)phosphanylcyclopenta-1,4-dien-1-yl]ethanamine?
The InChIKey is PGQSZPCLJQCXRB-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20NP/c1-11-8-9-13(10-11)17-15-7-5-6-14(15)12(2)16(3)4/h5-6,8-10,12,17H,1,7H2,2-4H3/t12-/m1/s1.
What are the key properties of (1R)-N,N-dimethyl-1-[2-(3-methylidenecyclopenta-1,4-dien-1-yl)phosphanylcyclopenta-1,4-dien-1-yl]ethanamine?
(1R)-N,N-dimethyl-1-[2-(3-methylidenecyclopenta-1,4-dien-1-yl)phosphanylcyclopenta-1,4-dien-1-yl]ethanamine has a molecular weight of 245.31 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N,N-dimethyl-1-[2-(3-methylidenecyclopenta-1,4-dien-1-yl)phosphanylcyclopenta-1,4-dien-1-yl]ethanamine is sourced from PubChem (CID 163865994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).