N'-(2,3-dihydro-1H-inden-2-yl)-N,N-diethyl-N'-phenylpropane-1,3-diamine

C44H60N4 — CID 67172974

IUPACN'-(2,3-dihydro-1H-inden-2-yl)-N,N-diethyl-N'-phenylpropane-1,3-diamine
SMILESCCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1.CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1
InChIInChI=1S/2C22H30N2/c2*1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22/h2*5-9,11-14,22H,3-4,10,15-18H2,1-2H3
InChIKeyRUJRDORJDSZXHQ-UHFFFAOYSA-N
MW644.99 g/mol
LogP8.78
Rot. Bonds16

About N'-(2,3-dihydro-1H-inden-2-yl)-N,N-diethyl-N'-phenylpropane-1,3-diamine

N'-(2,3-dihydro-1H-inden-2-yl)-N,N-diethyl-N'-phenylpropane-1,3-diamine (PubChem CID 67172974) has the molecular formula C44H60N4 and a molecular weight of 644.99 g/mol. Its IUPAC name is N'-(2,3-dihydro-1H-inden-2-yl)-N,N-diethyl-N'-phenylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(2,3-dihydro-1H-inden-2-yl)-N,N-diethyl-N'-phenylpropane-1,3-diamine
PubChem CID67172974
Molecular FormulaC44H60N4
Molecular Weight644.99 g/mol
Exact Mass644.48
IUPAC NameN'-(2,3-dihydro-1H-inden-2-yl)-N,N-diethyl-N'-phenylpropane-1,3-diamine
SMILESCCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1.CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1
InChIInChI=1S/2C22H30N2/c2*1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22/h2*5-9,11-14,22H,3-4,10,15-18H2,1-2H3
InChIKeyRUJRDORJDSZXHQ-UHFFFAOYSA-N
XLogP8.78
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.99
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1H-inden-2-yl)-N,N-diethyl-N'-phenylpropane-1,3-diamine?
The IUPAC name of N'-(2,3-dihydro-1H-inden-2-yl)-N,N-diethyl-N'-phenylpropane-1,3-diamine (CID 67172974) is N'-(2,3-dihydro-1H-inden-2-yl)-N,N-diethyl-N'-phenylpropane-1,3-diamine.
What is the SMILES notation for N'-(2,3-dihydro-1H-inden-2-yl)-N,N-diethyl-N'-phenylpropane-1,3-diamine?
The canonical SMILES for N'-(2,3-dihydro-1H-inden-2-yl)-N,N-diethyl-N'-phenylpropane-1,3-diamine is CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1.CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1.
What is the InChIKey of N'-(2,3-dihydro-1H-inden-2-yl)-N,N-diethyl-N'-phenylpropane-1,3-diamine?
The InChIKey is RUJRDORJDSZXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H30N2/c2*1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22/h2*5-9,11-14,22H,3-4,10,15-18H2,1-2H3.
What are the key properties of N'-(2,3-dihydro-1H-inden-2-yl)-N,N-diethyl-N'-phenylpropane-1,3-diamine?
N'-(2,3-dihydro-1H-inden-2-yl)-N,N-diethyl-N'-phenylpropane-1,3-diamine has a molecular weight of 644.99 g/mol, XLogP of 8.78, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1H-inden-2-yl)-N,N-diethyl-N'-phenylpropane-1,3-diamine is sourced from PubChem (CID 67172974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).