1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]butan-2-amine

C19H28N2 — CID 66398431

IUPAC1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]butan-2-amine
SMILESCCC(N)Cc1ccn(Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C19H28N2/c1-5-18(20)12-16-10-11-21(14-16)13-15-6-8-17(9-7-15)19(2,3)4/h6-11,14,18H,5,12-13,20H2,1-4H3
InChIKeyMCQDTQZMUCDQIH-UHFFFAOYSA-N
MW284.45 g/mol
LogP4.11
Rot. Bonds5

About 1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]butan-2-amine

1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]butan-2-amine (PubChem CID 66398431) has the molecular formula C19H28N2 and a molecular weight of 284.45 g/mol. Its IUPAC name is 1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]butan-2-amine
PubChem CID66398431
Molecular FormulaC19H28N2
Molecular Weight284.45 g/mol
Exact Mass284.23
IUPAC Name1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]butan-2-amine
SMILESCCC(N)Cc1ccn(Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C19H28N2/c1-5-18(20)12-16-10-11-21(14-16)13-15-6-8-17(9-7-15)19(2,3)4/h6-11,14,18H,5,12-13,20H2,1-4H3
InChIKeyMCQDTQZMUCDQIH-UHFFFAOYSA-N
XLogP4.11
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]butan-2-amine
CID 66399282
1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-3-yl]butan-2-amine
CID 79709515
1-[1-(naphthalen-1-ylmethyl)pyrrol-3-yl]butan-2-amine
CID 66397584
1-[1-[(2-methyltetrazol-5-yl)methyl]pyrrol-3-yl]butan-2-amine
CID 107053857
1-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]propan-2-amine
CID 66404482
2-[[3-(2-aminobutyl)pyrrol-1-yl]methyl]benzonitrile
CID 66399905
1-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]butan-2-amine
CID 105375157
1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]ethanol
CID 79107076
1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-2-amine
CID 66399908
1-[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)pyrrol-3-yl]butan-2-amine
CID 115334464
1-[1-(2-butoxyethyl)pyrrol-3-yl]butan-2-amine
CID 66398003
4-[[3-(2-aminopropyl)pyrrol-1-yl]methyl]benzonitrile
CID 66404684

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]butan-2-amine?
The IUPAC name of 1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]butan-2-amine (CID 66398431) is 1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]butan-2-amine.
What is the SMILES notation for 1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]butan-2-amine?
The canonical SMILES for 1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]butan-2-amine is CCC(N)Cc1ccn(Cc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]butan-2-amine?
The InChIKey is MCQDTQZMUCDQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2/c1-5-18(20)12-16-10-11-21(14-16)13-15-6-8-17(9-7-15)19(2,3)4/h6-11,14,18H,5,12-13,20H2,1-4H3.
What are the key properties of 1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]butan-2-amine?
1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]butan-2-amine has a molecular weight of 284.45 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]butan-2-amine is sourced from PubChem (CID 66398431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).