3-[[16-[(3-aminophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]aniline

C26H40N4O4 — CID 15495103

IUPAC3-[[16-[(3-aminophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]aniline
SMILESNc1cccc(CN2CCOCCOCCN(Cc3cccc(N)c3)CCOCCOCC2)c1
InChIInChI=1S/C26H40N4O4/c27-25-5-1-3-23(19-25)21-29-7-11-31-15-17-33-13-9-30(10-14-34-18-16-32-12-8-29)22-24-4-2-6-26(28)20-24/h1-6,19-20H,7-18,21-22,27-28H2
InChIKeyIYIOLGYROHDHPW-UHFFFAOYSA-N
MW472.63 g/mol
LogP2.24
Rot. Bonds4

About 3-[[16-[(3-aminophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]aniline

3-[[16-[(3-aminophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]aniline (PubChem CID 15495103) has the molecular formula C26H40N4O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is 3-[[16-[(3-aminophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]aniline.

Molecular Properties

Compound Name3-[[16-[(3-aminophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]aniline
PubChem CID15495103
Molecular FormulaC26H40N4O4
Molecular Weight472.63 g/mol
Exact Mass472.30
IUPAC Name3-[[16-[(3-aminophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]aniline
SMILESNc1cccc(CN2CCOCCOCCN(Cc3cccc(N)c3)CCOCCOCC2)c1
InChIInChI=1S/C26H40N4O4/c27-25-5-1-3-23(19-25)21-29-7-11-31-15-17-33-13-9-30(10-14-34-18-16-32-12-8-29)22-24-4-2-6-26(28)20-24/h1-6,19-20H,7-18,21-22,27-28H2
InChIKeyIYIOLGYROHDHPW-UHFFFAOYSA-N
XLogP2.24
TPSA95.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(azepan-1-ylmethyl)aniline
CID 6484183
4-[(3-bromophenyl)methyl]morpholine;hydrochloride
CID 17249740
ethane;[3-(morpholin-4-ylmethyl)phenyl]methanol
CID 164591484
3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline
CID 61440176
[4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]methanamine
CID 39226421
[3-(morpholin-4-ylmethyl)phenyl]boronic acid
CID 11031409
3-[3-(morpholin-4-ylmethyl)phenyl]phenol
CID 39755731
bis[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 152548032
N,N-dimethyl-3-(morpholin-4-ylmethyl)aniline
CID 58543772
3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline
CID 135126748
4-[(3-aminophenyl)methyl]morpholin-3-one
CID 79468791
N'-hydroxy-3-(morpholin-4-ylmethyl)benzenecarboximidamide
CID 24694925

Frequently Asked Questions

What is the IUPAC name of 3-[[16-[(3-aminophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]aniline?
The IUPAC name of 3-[[16-[(3-aminophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]aniline (CID 15495103) is 3-[[16-[(3-aminophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]aniline.
What is the SMILES notation for 3-[[16-[(3-aminophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]aniline?
The canonical SMILES for 3-[[16-[(3-aminophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]aniline is Nc1cccc(CN2CCOCCOCCN(Cc3cccc(N)c3)CCOCCOCC2)c1.
What is the InChIKey of 3-[[16-[(3-aminophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]aniline?
The InChIKey is IYIOLGYROHDHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O4/c27-25-5-1-3-23(19-25)21-29-7-11-31-15-17-33-13-9-30(10-14-34-18-16-32-12-8-29)22-24-4-2-6-26(28)20-24/h1-6,19-20H,7-18,21-22,27-28H2.
What are the key properties of 3-[[16-[(3-aminophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]aniline?
3-[[16-[(3-aminophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]aniline has a molecular weight of 472.63 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[16-[(3-aminophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]aniline is sourced from PubChem (CID 15495103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).