N'-[2-[4-[[[(E)-1,2-bis(3,4-diethylphenyl)prop-1-enyl]amino]methyl]phenyl]ethyl]propane-1,3-diamine

C35H49N3 — CID 138463246

IUPACN'-[2-[4-[[[(E)-1,2-bis(3,4-diethylphenyl)prop-1-enyl]amino]methyl]phenyl]ethyl]propane-1,3-diamine
SMILESCCc1ccc(/C(C)=C(/NCc2ccc(CCNCCCN)cc2)c2ccc(CC)c(CC)c2)cc1CC
InChIInChI=1S/C35H49N3/c1-6-29-15-17-33(23-31(29)8-3)26(5)35(34-18-16-30(7-2)32(9-4)24-34)38-25-28-13-11-27(12-14-28)19-22-37-21-10-20-36/h11-18,23-24,37-38H,6-10,19-22,25,36H2,1-5H3/b35-26+
InChIKeyBPOWPUBXNYTTOL-MDAYZVFASA-N
MW511.80 g/mol
LogP7.10
Rot. Bonds15

About N'-[2-[4-[[[(E)-1,2-bis(3,4-diethylphenyl)prop-1-enyl]amino]methyl]phenyl]ethyl]propane-1,3-diamine

N'-[2-[4-[[[(E)-1,2-bis(3,4-diethylphenyl)prop-1-enyl]amino]methyl]phenyl]ethyl]propane-1,3-diamine (PubChem CID 138463246) has the molecular formula C35H49N3 and a molecular weight of 511.80 g/mol. Its IUPAC name is N'-[2-[4-[[[(E)-1,2-bis(3,4-diethylphenyl)prop-1-enyl]amino]methyl]phenyl]ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-[4-[[[(E)-1,2-bis(3,4-diethylphenyl)prop-1-enyl]amino]methyl]phenyl]ethyl]propane-1,3-diamine
PubChem CID138463246
Molecular FormulaC35H49N3
Molecular Weight511.80 g/mol
Exact Mass511.39
IUPAC NameN'-[2-[4-[[[(E)-1,2-bis(3,4-diethylphenyl)prop-1-enyl]amino]methyl]phenyl]ethyl]propane-1,3-diamine
SMILESCCc1ccc(/C(C)=C(/NCc2ccc(CCNCCCN)cc2)c2ccc(CC)c(CC)c2)cc1CC
InChIInChI=1S/C35H49N3/c1-6-29-15-17-33(23-31(29)8-3)26(5)35(34-18-16-30(7-2)32(9-4)24-34)38-25-28-13-11-27(12-14-28)19-22-37-21-10-20-36/h11-18,23-24,37-38H,6-10,19-22,25,36H2,1-5H3/b35-26+
InChIKeyBPOWPUBXNYTTOL-MDAYZVFASA-N
XLogP7.10
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.80
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminoethyl)-4-ethyl-N-(3-phenylpropyl)benzamide
CID 143044176
4-(3,4-diethylphenyl)butan-1-amine
CID 115483378
N-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-4-methylbenzamide
CID 82097442
N'-[[4-[(3-aminopropylamino)methyl]phenyl]methyl]propane-1,3-diamine
CID 10106170
N-[[4-(aminomethyl)phenyl]methyl]-4-ethylbenzamide
CID 60918762
N'-[3-(2-phenylethylamino)propyl]propane-1,3-diamine
CID 57144095
N'-[[4-(5-aminopentyl)phenyl]methyl]propane-1,3-diamine
CID 58260406
N'-[2-(4-chlorophenyl)ethyl]butane-1,4-diamine
CID 83961338
2-[4-[(3-aminopropylamino)methyl]phenyl]acetic acid
CID 103248106
4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid
CID 62273657
4-tert-butyl-N-[(2,5-diethylphenyl)methyl]benzamide
CID 100668816
2-(2,5-diethylphenyl)ethanamine
CID 117277667

Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-[[[(E)-1,2-bis(3,4-diethylphenyl)prop-1-enyl]amino]methyl]phenyl]ethyl]propane-1,3-diamine?
The IUPAC name of N'-[2-[4-[[[(E)-1,2-bis(3,4-diethylphenyl)prop-1-enyl]amino]methyl]phenyl]ethyl]propane-1,3-diamine (CID 138463246) is N'-[2-[4-[[[(E)-1,2-bis(3,4-diethylphenyl)prop-1-enyl]amino]methyl]phenyl]ethyl]propane-1,3-diamine.
What is the SMILES notation for N'-[2-[4-[[[(E)-1,2-bis(3,4-diethylphenyl)prop-1-enyl]amino]methyl]phenyl]ethyl]propane-1,3-diamine?
The canonical SMILES for N'-[2-[4-[[[(E)-1,2-bis(3,4-diethylphenyl)prop-1-enyl]amino]methyl]phenyl]ethyl]propane-1,3-diamine is CCc1ccc(/C(C)=C(/NCc2ccc(CCNCCCN)cc2)c2ccc(CC)c(CC)c2)cc1CC.
What is the InChIKey of N'-[2-[4-[[[(E)-1,2-bis(3,4-diethylphenyl)prop-1-enyl]amino]methyl]phenyl]ethyl]propane-1,3-diamine?
The InChIKey is BPOWPUBXNYTTOL-MDAYZVFASA-N. The full InChI is InChI=1S/C35H49N3/c1-6-29-15-17-33(23-31(29)8-3)26(5)35(34-18-16-30(7-2)32(9-4)24-34)38-25-28-13-11-27(12-14-28)19-22-37-21-10-20-36/h11-18,23-24,37-38H,6-10,19-22,25,36H2,1-5H3/b35-26+.
What are the key properties of N'-[2-[4-[[[(E)-1,2-bis(3,4-diethylphenyl)prop-1-enyl]amino]methyl]phenyl]ethyl]propane-1,3-diamine?
N'-[2-[4-[[[(E)-1,2-bis(3,4-diethylphenyl)prop-1-enyl]amino]methyl]phenyl]ethyl]propane-1,3-diamine has a molecular weight of 511.80 g/mol, XLogP of 7.10, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[4-[[[(E)-1,2-bis(3,4-diethylphenyl)prop-1-enyl]amino]methyl]phenyl]ethyl]propane-1,3-diamine is sourced from PubChem (CID 138463246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).