N-[1-[2-[1-(tert-butylamino)propyl]cyclopenta-2,4-dien-1-yl]propyl]-2-methylpropan-2-amine;cyclopentane;iron

C24H40FeN2-6 — CID 174059779

IUPACN-[1-[2-[1-(tert-butylamino)propyl]cyclopenta-2,4-dien-1-yl]propyl]-2-methylpropan-2-amine;cyclopentane;iron
SMILESCCC(NC(C)(C)C)c1ccc[c-]1C(CC)NC(C)(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C19H35N2.C5H5.Fe/c1-9-16(20-18(3,4)5)14-12-11-13-15(14)17(10-2)21-19(6,7)8;1-2-4-5-3-1;/h11-13,16-17,20-21H,9-10H2,1-8H3;1-5H;/q-1;-5;
InChIKeyKVHCSNHIZAIURQ-UHFFFAOYSA-N
MW412.44 g/mol
LogP6.49
Rot. Bonds6

About N-[1-[2-[1-(tert-butylamino)propyl]cyclopenta-2,4-dien-1-yl]propyl]-2-methylpropan-2-amine;cyclopentane;iron

N-[1-[2-[1-(tert-butylamino)propyl]cyclopenta-2,4-dien-1-yl]propyl]-2-methylpropan-2-amine;cyclopentane;iron (PubChem CID 174059779) has the molecular formula C24H40FeN2-6 and a molecular weight of 412.44 g/mol. Its IUPAC name is N-[1-[2-[1-(tert-butylamino)propyl]cyclopenta-2,4-dien-1-yl]propyl]-2-methylpropan-2-amine;cyclopentane;iron.

Molecular Properties

Compound NameN-[1-[2-[1-(tert-butylamino)propyl]cyclopenta-2,4-dien-1-yl]propyl]-2-methylpropan-2-amine;cyclopentane;iron
PubChem CID174059779
Molecular FormulaC24H40FeN2-6
Molecular Weight412.44 g/mol
Exact Mass412.26
IUPAC NameN-[1-[2-[1-(tert-butylamino)propyl]cyclopenta-2,4-dien-1-yl]propyl]-2-methylpropan-2-amine;cyclopentane;iron
SMILESCCC(NC(C)(C)C)c1ccc[c-]1C(CC)NC(C)(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C19H35N2.C5H5.Fe/c1-9-16(20-18(3,4)5)14-12-11-13-15(14)17(10-2)21-19(6,7)8;1-2-4-5-3-1;/h11-13,16-17,20-21H,9-10H2,1-8H3;1-5H;/q-1;-5;
InChIKeyKVHCSNHIZAIURQ-UHFFFAOYSA-N
XLogP6.49
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.44
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

cyclopenta-1,3-diene;cyclopentane;iron;1-methyl-5-[1-(2-methylcyclopenta-2,4-dien-1-yl)propyl]cyclopenta-1,3-diene
CID 174912786
cyclopentane;N-[(1R)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]-2,2-dimethylpropan-1-amine;iron
CID 87708681
cyclopentane;ditert-butyl-[(2-tert-butylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron
CID 87567100
cyclopentane;ditert-butyl-[2-(diphenylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]phosphane;iron
CID 87228497
2-[1-(2-fluorophenyl)propylamino]-2-methylpropanamide
CID 112676964
1-N,1-N'-ditert-butylpropane-1,1-diamine
CID 134169059
N-[1-(1H-imidazo[4,5-b]pyridin-5-yl)propyl]-2-methylpropan-2-amine
CID 22359695
N-[1-(4-methoxyphenyl)propyl]-2-methylbutan-2-amine
CID 43824465
(4R)-4-(tert-butylamino)-4-(4-tert-butylphenyl)butanenitrile
CID 90210236
1-N-tert-butyl-2-N-ethyl-2-N-phenylbutane-1,2-diamine
CID 62424673
cyclopentane;ditert-butyl-[(1R)-1-(2-dicyclohexylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron
CID 87088713
1-phenyl-N-[(1S)-1-phenylethyl]propan-1-amine
CID 78956018

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[1-(tert-butylamino)propyl]cyclopenta-2,4-dien-1-yl]propyl]-2-methylpropan-2-amine;cyclopentane;iron?
The IUPAC name of N-[1-[2-[1-(tert-butylamino)propyl]cyclopenta-2,4-dien-1-yl]propyl]-2-methylpropan-2-amine;cyclopentane;iron (CID 174059779) is N-[1-[2-[1-(tert-butylamino)propyl]cyclopenta-2,4-dien-1-yl]propyl]-2-methylpropan-2-amine;cyclopentane;iron.
What is the SMILES notation for N-[1-[2-[1-(tert-butylamino)propyl]cyclopenta-2,4-dien-1-yl]propyl]-2-methylpropan-2-amine;cyclopentane;iron?
The canonical SMILES for N-[1-[2-[1-(tert-butylamino)propyl]cyclopenta-2,4-dien-1-yl]propyl]-2-methylpropan-2-amine;cyclopentane;iron is CCC(NC(C)(C)C)c1ccc[c-]1C(CC)NC(C)(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of N-[1-[2-[1-(tert-butylamino)propyl]cyclopenta-2,4-dien-1-yl]propyl]-2-methylpropan-2-amine;cyclopentane;iron?
The InChIKey is KVHCSNHIZAIURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N2.C5H5.Fe/c1-9-16(20-18(3,4)5)14-12-11-13-15(14)17(10-2)21-19(6,7)8;1-2-4-5-3-1;/h11-13,16-17,20-21H,9-10H2,1-8H3;1-5H;/q-1;-5;.
What are the key properties of N-[1-[2-[1-(tert-butylamino)propyl]cyclopenta-2,4-dien-1-yl]propyl]-2-methylpropan-2-amine;cyclopentane;iron?
N-[1-[2-[1-(tert-butylamino)propyl]cyclopenta-2,4-dien-1-yl]propyl]-2-methylpropan-2-amine;cyclopentane;iron has a molecular weight of 412.44 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[1-(tert-butylamino)propyl]cyclopenta-2,4-dien-1-yl]propyl]-2-methylpropan-2-amine;cyclopentane;iron is sourced from PubChem (CID 174059779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).