(9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol;N,4-dimethylaniline;ethene;4-methylaniline

C42H69N5O — CID 142177908

IUPAC(9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol;N,4-dimethylaniline;ethene;4-methylaniline
SMILESC=C.C=C.C=C.C=C.CN1CCCN(Cc2ccccc2)CCCN(C)CC(CO)C1.CNc1ccc(C)cc1.Cc1ccc(N)cc1
InChIInChI=1S/C19H33N3O.C8H11N.C7H9N.4C2H4/c1-20-10-6-12-22(16-18-8-4-3-5-9-18)13-7-11-21(2)15-19(14-20)17-23;1-7-3-5-8(9-2)6-4-7;1-6-2-4-7(8)5-3-6;4*1-2/h3-5,8-9,19,23H,6-7,10-17H2,1-2H3;3-6,9H,1-2H3;2-5H,8H2,1H3;4*1-2H2
InChIKeyDGUHRSQBTDJVBN-UHFFFAOYSA-N
MW660.05 g/mol
LogP8.58
Rot. Bonds4

About (9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol;N,4-dimethylaniline;ethene;4-methylaniline

(9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol;N,4-dimethylaniline;ethene;4-methylaniline (PubChem CID 142177908) has the molecular formula C42H69N5O and a molecular weight of 660.05 g/mol. Its IUPAC name is (9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol;N,4-dimethylaniline;ethene;4-methylaniline.

Molecular Properties

Compound Name(9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol;N,4-dimethylaniline;ethene;4-methylaniline
PubChem CID142177908
Molecular FormulaC42H69N5O
Molecular Weight660.05 g/mol
Exact Mass659.55
IUPAC Name(9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol;N,4-dimethylaniline;ethene;4-methylaniline
SMILESC=C.C=C.C=C.C=C.CN1CCCN(Cc2ccccc2)CCCN(C)CC(CO)C1.CNc1ccc(C)cc1.Cc1ccc(N)cc1
InChIInChI=1S/C19H33N3O.C8H11N.C7H9N.4C2H4/c1-20-10-6-12-22(16-18-8-4-3-5-9-18)13-7-11-21(2)15-19(14-20)17-23;1-7-3-5-8(9-2)6-4-7;1-6-2-4-7(8)5-3-6;4*1-2/h3-5,8-9,19,23H,6-7,10-17H2,1-2H3;3-6,9H,1-2H3;2-5H,8H2,1H3;4*1-2H2
InChIKeyDGUHRSQBTDJVBN-UHFFFAOYSA-N
XLogP8.58
TPSA68.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.05
LogP ≤ 58.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol
CID 142177909
N-methyl-4-(piperidin-1-ylmethyl)aniline
CID 18319987
1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid
CID 163327143
(1-benzylpyrrolidin-3-yl)methanol;hydrochloride
CID 75485238
[1-[(4-aminophenyl)methyl]piperidin-4-yl]methanol;hydrochloride
CID 170916888
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 16608497
4-(4-benzyl-1,4-diazepan-1-yl)aniline
CID 28809122
4-benzyl-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
CID 12011735
N-[(1-methylpiperidin-3-yl)methyl]-4-(pyrrolidin-1-ylmethyl)aniline
CID 62655999
(3R)-1-benzyl-N-methylpiperidin-3-amine;sulfane
CID 162106706
4-benzyl-1-[(4-methylphenyl)methyl]piperidine
CID 3498504
1-benzyl-N-methylpiperidin-4-amine
CID 4136128

Frequently Asked Questions

What is the IUPAC name of (9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol;N,4-dimethylaniline;ethene;4-methylaniline?
The IUPAC name of (9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol;N,4-dimethylaniline;ethene;4-methylaniline (CID 142177908) is (9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol;N,4-dimethylaniline;ethene;4-methylaniline.
What is the SMILES notation for (9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol;N,4-dimethylaniline;ethene;4-methylaniline?
The canonical SMILES for (9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol;N,4-dimethylaniline;ethene;4-methylaniline is C=C.C=C.C=C.C=C.CN1CCCN(Cc2ccccc2)CCCN(C)CC(CO)C1.CNc1ccc(C)cc1.Cc1ccc(N)cc1.
What is the InChIKey of (9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol;N,4-dimethylaniline;ethene;4-methylaniline?
The InChIKey is DGUHRSQBTDJVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O.C8H11N.C7H9N.4C2H4/c1-20-10-6-12-22(16-18-8-4-3-5-9-18)13-7-11-21(2)15-19(14-20)17-23;1-7-3-5-8(9-2)6-4-7;1-6-2-4-7(8)5-3-6;4*1-2/h3-5,8-9,19,23H,6-7,10-17H2,1-2H3;3-6,9H,1-2H3;2-5H,8H2,1H3;4*1-2H2.
What are the key properties of (9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol;N,4-dimethylaniline;ethene;4-methylaniline?
(9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol;N,4-dimethylaniline;ethene;4-methylaniline has a molecular weight of 660.05 g/mol, XLogP of 8.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol;N,4-dimethylaniline;ethene;4-methylaniline is sourced from PubChem (CID 142177908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).