N,N,N'-trimethyl-N'-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]ethane-1,2-diamine

C24H41N3O2 — CID 68576692

IUPACN,N,N'-trimethyl-N'-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]ethane-1,2-diamine
SMILESCN(C)CCN(C)CC1(c2ccc(OCCCN3CCCC3)cc2)CCOCC1
InChIInChI=1S/C24H41N3O2/c1-25(2)16-17-26(3)21-24(11-19-28-20-12-24)22-7-9-23(10-8-22)29-18-6-15-27-13-4-5-14-27/h7-10H,4-6,11-21H2,1-3H3
InChIKeyJCODJTDKFILNIN-UHFFFAOYSA-N
MW403.61 g/mol
LogP3.09
Rot. Bonds11

About N,N,N'-trimethyl-N'-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]ethane-1,2-diamine

N,N,N'-trimethyl-N'-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]ethane-1,2-diamine (PubChem CID 68576692) has the molecular formula C24H41N3O2 and a molecular weight of 403.61 g/mol. Its IUPAC name is N,N,N'-trimethyl-N'-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N,N'-trimethyl-N'-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]ethane-1,2-diamine
PubChem CID68576692
Molecular FormulaC24H41N3O2
Molecular Weight403.61 g/mol
Exact Mass403.32
IUPAC NameN,N,N'-trimethyl-N'-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]ethane-1,2-diamine
SMILESCN(C)CCN(C)CC1(c2ccc(OCCCN3CCCC3)cc2)CCOCC1
InChIInChI=1S/C24H41N3O2/c1-25(2)16-17-26(3)21-24(11-19-28-20-12-24)22-7-9-23(10-8-22)29-18-6-15-27-13-4-5-14-27/h7-10H,4-6,11-21H2,1-3H3
InChIKeyJCODJTDKFILNIN-UHFFFAOYSA-N
XLogP3.09
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.61
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]ethanamine
CID 11653402
N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]cyclopentanamine
CID 68577910
N,N-dimethyl-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanamine;N-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]oxan-4-amine
CID 158206148
N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]cyclohexanamine
CID 68576619
4-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]morpholine
CID 11545550
[4-[4-(3-piperidin-1-ylpropoxy)phenyl]oxan-4-yl]methanamine
CID 11515488
1-[4-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]phenyl]oxan-4-yl]-N,N-dimethylmethanamine
CID 68578158
(Z)-3-[1-[methyl-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]amino]ethenylimino]prop-1-en-1-amine
CID 173480711
ethyl 4-[3-[4-[4-[(dimethylamino)methyl]oxan-4-yl]phenoxy]propyl]piperazine-1-carboxylate
CID 59837463
N-methyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-amine
CID 90860071
1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]piperazine
CID 59837542
4-[(dimethylamino)methyl]-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]cyclohexan-1-ol
CID 23091669

Frequently Asked Questions

What is the IUPAC name of N,N,N'-trimethyl-N'-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N,N,N'-trimethyl-N'-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]ethane-1,2-diamine (CID 68576692) is N,N,N'-trimethyl-N'-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N,N'-trimethyl-N'-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N,N,N'-trimethyl-N'-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]ethane-1,2-diamine is CN(C)CCN(C)CC1(c2ccc(OCCCN3CCCC3)cc2)CCOCC1.
What is the InChIKey of N,N,N'-trimethyl-N'-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]ethane-1,2-diamine?
The InChIKey is JCODJTDKFILNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O2/c1-25(2)16-17-26(3)21-24(11-19-28-20-12-24)22-7-9-23(10-8-22)29-18-6-15-27-13-4-5-14-27/h7-10H,4-6,11-21H2,1-3H3.
What are the key properties of N,N,N'-trimethyl-N'-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]ethane-1,2-diamine?
N,N,N'-trimethyl-N'-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]ethane-1,2-diamine has a molecular weight of 403.61 g/mol, XLogP of 3.09, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N'-trimethyl-N'-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 68576692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).