N-[2-[2-(2-adamantylmethyl)phenyl]phenyl]adamantan-2-amine;2-(2-aminophenyl)aniline

C45H53N3 — CID 159663983

IUPACN-[2-[2-(2-adamantylmethyl)phenyl]phenyl]adamantan-2-amine;2-(2-aminophenyl)aniline
SMILESNc1ccccc1-c1ccccc1N.c1ccc(-c2ccccc2NC2C3CC4CC(C3)CC2C4)c(CC2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C33H41N.C12H12N2/c1-2-6-29(24(5-1)19-31-25-11-20-9-21(13-25)14-26(31)12-20)30-7-3-4-8-32(30)34-33-27-15-22-10-23(17-27)18-28(33)16-22;13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,20-23,25-28,31,33-34H,9-19H2;1-8H,13-14H2
InChIKeyMTDZINOSKRFLQI-UHFFFAOYSA-N
MW635.94 g/mol
LogP10.72
Rot. Bonds6

About N-[2-[2-(2-adamantylmethyl)phenyl]phenyl]adamantan-2-amine;2-(2-aminophenyl)aniline

N-[2-[2-(2-adamantylmethyl)phenyl]phenyl]adamantan-2-amine;2-(2-aminophenyl)aniline (PubChem CID 159663983) has the molecular formula C45H53N3 and a molecular weight of 635.94 g/mol. Its IUPAC name is N-[2-[2-(2-adamantylmethyl)phenyl]phenyl]adamantan-2-amine;2-(2-aminophenyl)aniline.

Molecular Properties

Compound NameN-[2-[2-(2-adamantylmethyl)phenyl]phenyl]adamantan-2-amine;2-(2-aminophenyl)aniline
PubChem CID159663983
Molecular FormulaC45H53N3
Molecular Weight635.94 g/mol
Exact Mass635.42
IUPAC NameN-[2-[2-(2-adamantylmethyl)phenyl]phenyl]adamantan-2-amine;2-(2-aminophenyl)aniline
SMILESNc1ccccc1-c1ccccc1N.c1ccc(-c2ccccc2NC2C3CC4CC(C3)CC2C4)c(CC2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C33H41N.C12H12N2/c1-2-6-29(24(5-1)19-31-25-11-20-9-21(13-25)14-26(31)12-20)30-7-3-4-8-32(30)34-33-27-15-22-10-23(17-27)18-28(33)16-22;13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,20-23,25-28,31,33-34H,9-19H2;1-8H,13-14H2
InChIKeyMTDZINOSKRFLQI-UHFFFAOYSA-N
XLogP10.72
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.94
LogP ≤ 510.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-adamantylmethyl)phenyl]phenyl]adamantan-2-amine;2-(2-aminophenyl)aniline?
The IUPAC name of N-[2-[2-(2-adamantylmethyl)phenyl]phenyl]adamantan-2-amine;2-(2-aminophenyl)aniline (CID 159663983) is N-[2-[2-(2-adamantylmethyl)phenyl]phenyl]adamantan-2-amine;2-(2-aminophenyl)aniline.
What is the SMILES notation for N-[2-[2-(2-adamantylmethyl)phenyl]phenyl]adamantan-2-amine;2-(2-aminophenyl)aniline?
The canonical SMILES for N-[2-[2-(2-adamantylmethyl)phenyl]phenyl]adamantan-2-amine;2-(2-aminophenyl)aniline is Nc1ccccc1-c1ccccc1N.c1ccc(-c2ccccc2NC2C3CC4CC(C3)CC2C4)c(CC2C3CC4CC(C3)CC2C4)c1.
What is the InChIKey of N-[2-[2-(2-adamantylmethyl)phenyl]phenyl]adamantan-2-amine;2-(2-aminophenyl)aniline?
The InChIKey is MTDZINOSKRFLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N.C12H12N2/c1-2-6-29(24(5-1)19-31-25-11-20-9-21(13-25)14-26(31)12-20)30-7-3-4-8-32(30)34-33-27-15-22-10-23(17-27)18-28(33)16-22;13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,20-23,25-28,31,33-34H,9-19H2;1-8H,13-14H2.
What are the key properties of N-[2-[2-(2-adamantylmethyl)phenyl]phenyl]adamantan-2-amine;2-(2-aminophenyl)aniline?
N-[2-[2-(2-adamantylmethyl)phenyl]phenyl]adamantan-2-amine;2-(2-aminophenyl)aniline has a molecular weight of 635.94 g/mol, XLogP of 10.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-adamantylmethyl)phenyl]phenyl]adamantan-2-amine;2-(2-aminophenyl)aniline is sourced from PubChem (CID 159663983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).