N-(4-tert-butylphenyl)-N-propan-2-ylpyren-2-amine

C29H29N — CID 59308585

IUPACN-(4-tert-butylphenyl)-N-propan-2-ylpyren-2-amine
SMILESCC(C)N(c1ccc(C(C)(C)C)cc1)c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C29H29N/c1-19(2)30(25-15-13-24(14-16-25)29(3,4)5)26-17-22-11-9-20-7-6-8-21-10-12-23(18-26)28(22)27(20)21/h6-19H,1-5H3
InChIKeyNUVFTOSQENWUFU-UHFFFAOYSA-N
MW391.56 g/mol
LogP8.43
Rot. Bonds3

About N-(4-tert-butylphenyl)-N-propan-2-ylpyren-2-amine

N-(4-tert-butylphenyl)-N-propan-2-ylpyren-2-amine (PubChem CID 59308585) has the molecular formula C29H29N and a molecular weight of 391.56 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-propan-2-ylpyren-2-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-propan-2-ylpyren-2-amine
PubChem CID59308585
Molecular FormulaC29H29N
Molecular Weight391.56 g/mol
Exact Mass391.23
IUPAC NameN-(4-tert-butylphenyl)-N-propan-2-ylpyren-2-amine
SMILESCC(C)N(c1ccc(C(C)(C)C)cc1)c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C29H29N/c1-19(2)30(25-15-13-24(14-16-25)29(3,4)5)26-17-22-11-9-20-7-6-8-21-10-12-23(18-26)28(22)27(20)21/h6-19H,1-5H3
InChIKeyNUVFTOSQENWUFU-UHFFFAOYSA-N
XLogP8.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine
CID 146497193
2-N,7-N-bis(4-tert-butylphenyl)-2-N,7-N-di(quinolin-8-yl)pyrene-2,7-diamine
CID 59260437
3-methyl-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]aniline
CID 59307958
N-(4-tert-butylphenyl)-9-phenyl-N-propan-2-ylcarbazol-3-amine
CID 166947089
2-N,2-N,11-N-tris(4-tert-butylphenyl)-11-N-(4-propan-2-ylphenyl)benzo[c]phenanthrene-2,11-diamine
CID 91347233
N,N-diethylpyren-2-amine
CID 122393290
1-N-naphthalen-1-yl-4-N-naphthalen-2-yl-1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine
CID 118686066
9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-dinaphthalen-2-ylanthracene-9,10-diamine
CID 59133433
2-tert-butyl-4,5-dihydropyrene
CID 91512815
2,7-ditert-butylpyrene;ethane
CID 161091366
hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
CID 172997689
4-N-(4-tert-butylphenyl)-1-N,1-N,4-N-tris(4-propan-2-ylphenyl)benzene-1,4-diamine
CID 172537053

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-propan-2-ylpyren-2-amine?
The IUPAC name of N-(4-tert-butylphenyl)-N-propan-2-ylpyren-2-amine (CID 59308585) is N-(4-tert-butylphenyl)-N-propan-2-ylpyren-2-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-propan-2-ylpyren-2-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-N-propan-2-ylpyren-2-amine is CC(C)N(c1ccc(C(C)(C)C)cc1)c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of N-(4-tert-butylphenyl)-N-propan-2-ylpyren-2-amine?
The InChIKey is NUVFTOSQENWUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N/c1-19(2)30(25-15-13-24(14-16-25)29(3,4)5)26-17-22-11-9-20-7-6-8-21-10-12-23(18-26)28(22)27(20)21/h6-19H,1-5H3.
What are the key properties of N-(4-tert-butylphenyl)-N-propan-2-ylpyren-2-amine?
N-(4-tert-butylphenyl)-N-propan-2-ylpyren-2-amine has a molecular weight of 391.56 g/mol, XLogP of 8.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-propan-2-ylpyren-2-amine is sourced from PubChem (CID 59308585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).