adamantan-1-amine;N-benzyl-4-[4-(benzylamino)butoxy]butan-1-amine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane

C53H73N3O5 — CID 165078077

IUPACadamantan-1-amine;N-benzyl-4-[4-(benzylamino)butoxy]butan-1-amine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
SMILESCC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1.NC12CC3CC(CC(C3)C1)C2.c1ccc(CNCCCCOCCCCNCc2ccccc2)cc1
InChIInChI=1S/C22H32N2O.C21H24O4.C10H17N/c1-3-11-21(12-4-1)19-23-15-7-9-17-25-18-10-8-16-24-20-22-13-5-2-6-14-22;1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20;11-10-4-7-1-8(5-10)3-9(2-7)6-10/h1-6,11-14,23-24H,7-10,15-20H2;3-10,19-20H,11-14H2,1-2H3;7-9H,1-6,11H2
InChIKeyUQPJVPCNNXQYFQ-UHFFFAOYSA-N
MW832.18 g/mol
LogP9.62
Rot. Bonds22

About adamantan-1-amine;N-benzyl-4-[4-(benzylamino)butoxy]butan-1-amine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane

adamantan-1-amine;N-benzyl-4-[4-(benzylamino)butoxy]butan-1-amine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane (PubChem CID 165078077) has the molecular formula C53H73N3O5 and a molecular weight of 832.18 g/mol. Its IUPAC name is adamantan-1-amine;N-benzyl-4-[4-(benzylamino)butoxy]butan-1-amine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Nameadamantan-1-amine;N-benzyl-4-[4-(benzylamino)butoxy]butan-1-amine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
PubChem CID165078077
Molecular FormulaC53H73N3O5
Molecular Weight832.18 g/mol
Exact Mass831.56
IUPAC Nameadamantan-1-amine;N-benzyl-4-[4-(benzylamino)butoxy]butan-1-amine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
SMILESCC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1.NC12CC3CC(CC(C3)C1)C2.c1ccc(CNCCCCOCCCCNCc2ccccc2)cc1
InChIInChI=1S/C22H32N2O.C21H24O4.C10H17N/c1-3-11-21(12-4-1)19-23-15-7-9-17-25-18-10-8-16-24-20-22-13-5-2-6-14-22;1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20;11-10-4-7-1-8(5-10)3-9(2-7)6-10/h1-6,11-14,23-24H,7-10,15-20H2;3-10,19-20H,11-14H2,1-2H3;7-9H,1-6,11H2
InChIKeyUQPJVPCNNXQYFQ-UHFFFAOYSA-N
XLogP9.62
TPSA102.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.18
LogP ≤ 59.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of adamantan-1-amine;N-benzyl-4-[4-(benzylamino)butoxy]butan-1-amine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane?
The IUPAC name of adamantan-1-amine;N-benzyl-4-[4-(benzylamino)butoxy]butan-1-amine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane (CID 165078077) is adamantan-1-amine;N-benzyl-4-[4-(benzylamino)butoxy]butan-1-amine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane.
What is the SMILES notation for adamantan-1-amine;N-benzyl-4-[4-(benzylamino)butoxy]butan-1-amine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane?
The canonical SMILES for adamantan-1-amine;N-benzyl-4-[4-(benzylamino)butoxy]butan-1-amine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane is CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1.NC12CC3CC(CC(C3)C1)C2.c1ccc(CNCCCCOCCCCNCc2ccccc2)cc1.
What is the InChIKey of adamantan-1-amine;N-benzyl-4-[4-(benzylamino)butoxy]butan-1-amine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane?
The InChIKey is UQPJVPCNNXQYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O.C21H24O4.C10H17N/c1-3-11-21(12-4-1)19-23-15-7-9-17-25-18-10-8-16-24-20-22-13-5-2-6-14-22;1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20;11-10-4-7-1-8(5-10)3-9(2-7)6-10/h1-6,11-14,23-24H,7-10,15-20H2;3-10,19-20H,11-14H2,1-2H3;7-9H,1-6,11H2.
What are the key properties of adamantan-1-amine;N-benzyl-4-[4-(benzylamino)butoxy]butan-1-amine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane?
adamantan-1-amine;N-benzyl-4-[4-(benzylamino)butoxy]butan-1-amine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane has a molecular weight of 832.18 g/mol, XLogP of 9.62, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for adamantan-1-amine;N-benzyl-4-[4-(benzylamino)butoxy]butan-1-amine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane is sourced from PubChem (CID 165078077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).